N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 821522
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: n1(nccc1CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1ccnn1C)C
• InChI: InChI=1S/C22H31ClN4O/c1-25(22(28)10-9-21-11-13-24-26(21)2)16-19-4-3-14-27(17-19)15-12-18-5-7-20(23)8-6-18/h5-8,11,13,19H,3-4,9-10,12,14-17H2,1-2H3
• InChIKey: GMQOQJUHYUVGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21612969
• LogD (pH = 7.4): 1.3255246
• Log P: 3.0340686
• 摩尔折射率: 126.8598 cm^3
• 极化性: 44.376076 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8