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

• ChemBase编号: 737146
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C20H26ClN5O/c21-18-7-3-2-6-16(18)14-26-15-19(22-23-26)20(27)25-12-8-17(9-13-25)24-10-4-1-5-11-24/h2-3,6-7,15,17H,1,4-5,8-14H2
• InChIKey: WPVITNQLWKIYKI-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}-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(piperidin-1-yl)piperidine
• 别名: 1'-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46717125
• LogD (pH = 7.4): 0.8420782
• Log P: 2.9097629
• 摩尔折射率: 118.8287 cm^3
• 极化性: 40.824017 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.35
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4