3-(3-methoxybenzoyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 562526
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H24N2O3S/c1-3-6-18-21-17(13-26-18)20(24)22-10-5-8-15(12-22)19(23)14-7-4-9-16(11-14)25-2/h4,7,9,11,13,15H,3,5-6,8,10,12H2,1-2H3
• InChIKey: LARCVTOVLDKBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: (3-methoxyphenyl){1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.244387
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4096344
• LogD (pH = 7.4): 3.4096365
• Log P: 3.4096365
• 摩尔折射率: 101.943 cm^3
• 极化性: 38.899807 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6