N-[2-(3-chlorophenyl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 749126
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H24ClN5O/c19-15-5-3-4-14(12-15)7-10-21-18(25)17-13-24(23-22-17)11-8-16-6-1-2-9-20-16/h3-5,12-13,16,20H,1-2,6-11H2,(H,21,25)
• InChIKey: LBLKLKJOQRBCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.749115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5297383
• LogD (pH = 7.4): -0.11305473
• Log P: 2.5379953
• 摩尔折射率: 110.4959 cm^3
• 极化性: 37.868774 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7