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

• ChemBase编号: 392483
• 分子式: C18H21Cl2N3OS
• 平均质量: 398.34984
• 单一同位素质量: 397.07823867
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C18H21Cl2N3OS/c1-22(2)18-21-17(20)15(25-18)11-23-8-4-6-13(10-23)16(24)12-5-3-7-14(19)9-12/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3
• InChIKey: LEWIVBCGOMJWPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.344221
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4938807
• LogD (pH = 7.4): 4.789829
• Log P: 4.9096923
• 摩尔折射率: 106.211 cm^3
• 极化性: 40.108547 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: 4.75
• LOG S: -4.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4