3-(4-chloro-2-methylbenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase编号: 396747
• 分子式: C21H22ClN3OS
• 平均质量: 399.93688
• 单一同位素质量: 399.11721102
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)ccc1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H22ClN3OS/c1-15-12-17(22)6-7-19(15)20(26)16-4-2-9-24(13-16)14-18-5-3-10-25(18)21-23-8-11-27-21/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
• InChIKey: MSAQXYNLYYNVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• 别名: (4-chloro-2-methylphenyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.556223
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1797981
• LogD (pH = 7.4): 4.8445168
• Log P: 5.2399282
• 摩尔折射率: 120.8033 cm^3
• 极化性: 42.382812 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5