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

• ChemBase编号: 365331
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C18H18ClN5OS/c19-14-5-3-4-13(10-14)11-23-12-15(21-22-23)18(25)24-8-2-1-6-16(24)17-20-7-9-26-17/h3-5,7,9-10,12,16H,1-2,6,8,11H2
• InChIKey: JRDZESZLHHMIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5511804
• LogD (pH = 7.4): 3.5513432
• Log P: 3.5513453
• 摩尔折射率: 112.2709 cm^3
• 极化性: 38.240047 Å^3
• 极化表面积: 63.91 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: 2.59
• LOG S: -4.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4