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

• ChemBase编号: 486863
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C17H22ClN5O/c18-15-6-4-14(5-7-15)12-23-13-16(20-21-23)17(24)19-8-11-22-9-2-1-3-10-22/h4-7,13H,1-3,8-12H2,(H,19,24)
• InChIKey: GIBRALWDPFOHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23034625
• LogD (pH = 7.4): 1.9921063
• Log P: 2.677925
• 摩尔折射率: 106.5 cm^3
• 极化性: 36.03062 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6