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

• ChemBase编号: 780511
• 分子式: C17H21ClFN5O
• 平均质量: 365.8329432
• 单一同位素质量: 365.14186622
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H21ClFN5O/c18-14-9-12(4-5-15(14)19)10-21-17(25)16-11-24(23-22-16)8-6-13-3-1-2-7-20-13/h4-5,9,11,13,20H,1-3,6-8,10H2,(H,21,25)
• InChIKey: COMCTAZTDQOORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-chloro-4-fluorobenzyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67569476
• LogD (pH = 7.4): -0.2589295
• Log P: 2.3875532
• 摩尔折射率: 105.9573 cm^3
• 极化性: 35.782867 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.63
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6