3-(4-chloro-2-methylbenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine

• ChemBase编号: 500133
• 分子式: C20H20ClN3O2S
• 平均质量: 401.9097
• 单一同位素质量: 401.09647558
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C20H20ClN3O2S/c1-12-8-15(21)5-6-16(12)18(25)14-4-3-7-23(10-14)19(26)17-11-27-20-22-13(2)9-24(17)20/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
• InChIKey: IETXSTLEHSYPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2311442
• LogD (pH = 7.4): 3.243182
• Log P: 3.2433376
• 摩尔折射率: 118.7442 cm^3
• 极化性: 40.234463 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.53
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3