1-[2-(4-chlorophenyl)ethyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 711018
• 分子式: C20H23ClN4O2S
• 平均质量: 418.94022
• 单一同位素质量: 418.12302468
• SMILES: c12nc(cn1CCS2)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H23ClN4O2S/c21-16-4-1-14(2-5-16)7-8-24-12-15(3-6-18(24)26)19(27)22-11-17-13-25-9-10-28-20(25)23-17/h1-2,4-5,13,15H,3,6-12H2,(H,22,27)
• InChIKey: UYCKXRXXRJSEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.648383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2515478
• LogD (pH = 7.4): 2.29305
• Log P: 2.2936077
• 摩尔折射率: 111.1411 cm^3
• 极化性: 42.834236 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.25
• LOG S: -4.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6