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

• ChemBase编号: 521231
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(OCC)cccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-5-35-28-14-10-9-13-25(28)21-33-17-15-24(16-18-33)26(20-23-11-7-6-8-12-23)31(3)29(34)27-19-22(2)30-32(27)4/h6-14,19,24,26H,5,15-18,20-21H2,1-4H3
• InChIKey: OVXCRYCKYREKLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4804143
• LogD (pH = 7.4): 3.2495737
• Log P: 4.234388
• 摩尔折射率: 153.4335 cm^3
• 极化性: 54.425545 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.27
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7