N-(1-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase编号: 315773
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-21(2)25(33-3)11-10-23(20)19-30-17-14-24(15-18-30)31-26(13-16-28-31)29-27(32)12-9-22-7-5-4-6-8-22/h4-8,10-11,13,16,24H,9,12,14-15,17-19H2,1-3H3,(H,29,32)
• InChIKey: LEWSHVKWFHASTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC传统名: N-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-{1-[1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.59078
• LogD (pH = 7.4): 3.291284
• Log P: 4.6274667
• 摩尔折射率: 145.0099 cm^3
• 极化性: 50.86659 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7