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

• ChemBase编号: 496714
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O/c20-17-6-2-1-5-15(17)13-25-14-18(21-22-25)19(26)24-11-7-16(8-12-24)23-9-3-4-10-23/h1-2,5-6,14,16H,3-4,7-13H2
• InChIKey: MSRCPHMAOJHIDN-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-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9409911
• LogD (pH = 7.4): 0.27242008
• Log P: 2.4651942
• 摩尔折射率: 114.2277 cm^3
• 极化性: 38.987366 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: 1.48
• LOG S: -2.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4