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

• ChemBase编号: 737623
• 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)c2c(cc(cc2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H27N3O3S/c1-22(2)20-21-11-16(27-20)13-23-9-5-6-14(12-23)19(24)17-8-7-15(25-3)10-18(17)26-4/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
• InChIKey: GAWCELCEHCWXJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208176
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2886825
• LogD (pH = 7.4): 2.8740568
• Log P: 3.1660833
• 摩尔折射率: 108.4665 cm^3
• 极化性: 41.303032 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: 3.48
• LOG S: -3.07
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4