3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 446569
• Molecular Formular: C24H35N3O
• Molecular Mass: 381.5542
• Monoisotopic Mass: 381.27801276
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H35N3O/c1-24(2)21-7-6-20(22(24)14-21)17-27-12-9-18(10-13-27)5-8-23(28)26-16-19-4-3-11-25-15-19/h3-4,6,11,15,18,21-22H,5,7-10,12-14,16-17H2,1-2H3,(H,26,28)/t21-,22-/m0/s1
• InChIKey: ZQNYRFFHGZLIGR-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6466889
• LogD (pH = 7.4): 0.5143052
• Log P: 2.8594518
• Molar Refractivity: 114.9564 cm^3
• Polarizability: 44.74005 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.23
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7