3-(3,4-dimethoxybenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 339740
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1c(sc(c1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-20-10-16(25-13)12-21-8-4-5-15(11-21)19(22)14-6-7-17(23-2)18(9-14)24-3/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
• InChIKey: DJZDDCJJUHWPLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.539999
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42878035
• LogD (pH = 7.4): 2.0963387
• Log P: 2.496854
• 摩尔折射率: 99.0053 cm^3
• 极化性: 38.243435 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4