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

• ChemBase编号: 425279
• 分子式: C26H31ClN4O
• 平均质量: 451.00354
• 单一同位素质量: 450.21863931
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(Cl)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H31ClN4O/c1-29-14-13-24(28-29)26(32)30(2)25(18-20-7-4-3-5-8-20)22-11-15-31(16-12-22)19-21-9-6-10-23(27)17-21/h3-10,13-14,17,22,25H,11-12,15-16,18-19H2,1-2H3
• InChIKey: KKOHAORHZZGIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3-chlorobenzyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4598262
• LogD (pH = 7.4): 4.228648
• Log P: 4.973775
• 摩尔折射率: 142.1855 cm^3
• 极化性: 50.159737 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7