3-(4-chloro-2-methylbenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 826714
• 分子式: C18H21ClN2OS
• 平均质量: 348.89014
• 单一同位素质量: 348.10631198
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C18H21ClN2OS/c1-12-8-15(19)5-6-17(12)18(22)14-4-3-7-21(10-14)11-16-9-20-13(2)23-16/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3
• InChIKey: DWZHFTRFAMOPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.556479
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8173696
• LogD (pH = 7.4): 3.5006466
• Log P: 3.9296627
• 摩尔折射率: 95.9249 cm^3
• 极化性: 36.83442 Å^3
• 极化表面积: 33.2 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: 4.26
• LOG S: -3.86
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4