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

• ChemBase编号: 356446
• 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)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN5O/c19-16-7-2-1-5-14(16)8-11-21-18(25)17-13-24(23-22-17)12-9-15-6-3-4-10-20-15/h1-2,5,7,13,15,20H,3-4,6,8-12H2,(H,21,25)
• InChIKey: JPXKEXPGOCACOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7491045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5297383
• LogD (pH = 7.4): -0.1130547
• Log P: 2.537994
• 摩尔折射率: 110.4959 cm^3
• 极化性: 37.87121 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