1-(3-chlorobenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 732771
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H19ClN4OS/c20-16-5-1-3-14(9-16)19(25)24-7-2-4-15(10-24)18-21-6-8-23(18)11-17-12-26-13-22-17/h1,3,5-6,8-9,12-13,15H,2,4,7,10-11H2
• InChIKey: LKQLDQWQCIIPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorobenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-chlorobenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(3-chlorobenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.352846
• LogD (pH = 7.4): 2.9680712
• Log P: 2.993901
• 摩尔折射率: 102.9678 cm^3
• 极化性: 39.07521 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4