1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 858323
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccc(c2)Cl)O)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1)O
• InChI: InChI=1S/C20H26ClN5O2/c21-15-7-8-19(27)14(10-15)11-25-9-3-6-17(12-25)26-13-18(23-24-26)20(28)22-16-4-1-2-5-16/h7-8,10,13,16-17,27H,1-6,9,11-12H2,(H,22,28)
• InChIKey: PVOCVQRRULGRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5774784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8902046
• LogD (pH = 7.4): 2.522437
• Log P: 2.72195
• 摩尔折射率: 119.9633 cm^3
• 极化性: 41.444084 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.03
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5