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

• ChemBase编号: 494797
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1[nH]cc(c1)CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H29ClN4O/c1-25(21(27)9-6-18-13-23-24-14-18)15-19-3-2-11-26(16-19)12-10-17-4-7-20(22)8-5-17/h4-5,7-8,13-14,19H,2-3,6,9-12,15-16H2,1H3,(H,23,24)
• InChIKey: GQTLOGNNMYRAAJ-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-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.103922874
• LogD (pH = 7.4): 1.4377545
• Log P: 3.146299
• 摩尔折射率: 111.6123 cm^3
• 极化性: 42.615276 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.48
• LOG S: -4.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8