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

• ChemBase编号: 779724
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)C2CN(Cc3sc(nc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-20-10-16(25-13)12-21-8-4-5-14(11-21)19(22)17-7-6-15(23-2)9-18(17)24-3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: KKAUBQHNMGOBNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59358466
• LogD (pH = 7.4): 2.1914637
• Log P: 2.496854
• 摩尔折射率: 99.0053 cm^3
• 极化性: 38.24386 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: 3.22
• LOG S: -2.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4