N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 487044
• Molecular Formular: C29H40N4O
• Molecular Mass: 460.6541
• Monoisotopic Mass: 460.32021192
• SMILES: c1(C(=O)N(C(C2CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C29H40N4O/c1-29(2)24-11-10-23(25(29)19-24)20-33-16-12-22(13-17-33)27(18-21-8-6-5-7-9-21)32(4)28(34)26-14-15-31(3)30-26/h5-10,14-15,22,24-25,27H,11-13,16-20H2,1-4H3/t24-,25-,27?/m0/s1
• InChIKey: UKGUGRLTXUWANH-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3365127
• LogD (pH = 7.4): 2.7179494
• Log P: 4.6847243
• Molar Refractivity: 151.0038 cm^3
• Polarizability: 53.598747 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.77
• LOG S: -5.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7