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

• ChemBase编号: 421842
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,4-dimethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1995101
• LogD (pH = 7.4): 2.9689713
• Log P: 3.7199085
• 摩尔折射率: 155.1481 cm^3
• 极化性: 55.092068 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.64
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7