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

• ChemBase编号: 576768
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H27N3O3S/c1-22(2)20-21-11-16(27-20)13-23-9-5-6-15(12-23)19(24)14-7-8-17(25-3)18(10-14)26-4/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3
• InChIKey: SZCKRGRNQNUVPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.539999
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1399745
• LogD (pH = 7.4): 2.7914703
• Log P: 3.1660833
• 摩尔折射率: 108.4665 cm^3
• 极化性: 41.302612 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.1
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4