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

• ChemBase编号: 349806
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCn1cncn1)C
• InChI: InChI=1S/C20H28ClN5O/c1-24(20(27)9-12-26-16-22-15-23-26)13-18-3-2-10-25(14-18)11-8-17-4-6-19(21)7-5-17/h4-7,15-16,18H,2-3,8-14H2,1H3
• InChIKey: OADUESSKJLBWDQ-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-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0341876
• LogD (pH = 7.4): 0.50758886
• Log P: 2.2161343
• 摩尔折射率: 120.8778 cm^3
• 极化性: 41.74267 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8