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

• ChemBase ID: 421842
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(cc(cc3)OC)OC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-21-17-27(32(3)30-21)29(34)31(2)26(18-22-9-7-6-8-10-22)23-13-15-33(16-14-23)20-24-11-12-25(35-4)19-28(24)36-5/h6-12,17,19,23,26H,13-16,18,20H2,1-5H3
• InChIKey: IVBVLEUUYIUONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1995101
• LogD (pH = 7.4): 2.9689713
• Log P: 3.7199085
• Molar Refractivity: 155.1481 cm^3
• Polarizability: 55.092068 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.85
• LOG S: -4.64
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7