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

• ChemBase编号: 395748
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26ClN5O/c24-21-10-8-18(9-11-21)15-29-17-22(26-27-29)23(30)25-12-14-28-13-4-7-20(16-28)19-5-2-1-3-6-19/h1-3,5-6,8-11,17,20H,4,7,12-16H2,(H,25,30)
• InChIKey: SAENULSHNODELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6334496
• LogD (pH = 7.4): 3.4044435
• Log P: 4.176702
• 摩尔折射率: 131.0666 cm^3
• 极化性: 45.52416 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7