5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 551020
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H24ClN3OS/c1-13-9-15(20)6-7-17(13)18(24)14-5-4-8-23(11-14)12-16-10-21-19(25-16)22(2)3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: LXSMQHMRHMHCNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556479
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5221436
• LogD (pH = 7.4): 4.192907
• Log P: 4.5988917
• 摩尔折射率: 105.3861 cm^3
• 极化性: 39.893284 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4