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

• ChemBase编号: 527522
• 分子式: C22H28ClN3O3S
• 平均质量: 449.99402
• 单一同位素质量: 449.15399045
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C22H28ClN3O3S/c1-28-17-8-7-15(12-18(17)29-2)20(27)16-6-5-9-25(13-16)14-19-21(23)24-22(30-19)26-10-3-4-11-26/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3
• InChIKey: QFOGUAYGHRRTOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.539986
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.019181
• LogD (pH = 7.4): 4.285739
• Log P: 4.3961024
• 摩尔折射率: 121.8736 cm^3
• 极化性: 46.232346 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: 4.5
• LOG S: -4.01
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5