1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 451314
• 分子式: C21H28ClN5O
• 平均质量: 401.93292
• 单一同位素质量: 401.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H28ClN5O/c22-19-9-3-2-8-18(19)15-27-16-20(23-24-27)21(28)26-12-6-7-17(14-26)13-25-10-4-1-5-11-25/h2-3,8-9,16-17H,1,4-7,10-15H2
• InChIKey: KLSVRWSQPDGARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(piperidin-1-ylmethyl)piperidine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032705236
• LogD (pH = 7.4): 1.3354231
• Log P: 3.4119203
• 摩尔折射率: 123.5479 cm^3
• 极化性: 42.661446 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5