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

• ChemBase编号: 597735
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H22ClN3OS/c1-21(2)18-20-10-16(24-18)12-22-8-4-6-14(11-22)17(23)13-5-3-7-15(19)9-13/h3,5,7,9-10,14H,4,6,8,11-12H2,1-2H3
• InChIKey: AZPSPQXSJVSHQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.344233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0238407
• LogD (pH = 7.4): 3.6890242
• Log P: 4.0854707
• 摩尔折射率: 100.3449 cm^3
• 极化性: 38.128155 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: 4.02
• LOG S: -3.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4