N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 757688
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C(c3ccccc3)OC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-21-19-26(32(3)30-21)28(34)31(2)25(20-22-11-7-5-8-12-22)23-15-17-33(18-16-23)29(35)27(36-4)24-13-9-6-10-14-24/h5-14,19,23,25,27H,15-18,20H2,1-4H3
• InChIKey: DFTGHPYVTPRRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-(1-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2998598
• LogD (pH = 7.4): 3.2999785
• Log P: 3.2999802
• Molar Refractivity: 152.6916 cm^3
• Polarizability: 54.11017 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -3.67
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7