N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 515790
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(nc(sc1)CCC)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-2-7-19-22-18(15-25-19)20(24)21-11-13-23-12-6-10-17(14-23)16-8-4-3-5-9-16/h3-5,8-9,15,17H,2,6-7,10-14H2,1H3,(H,21,24)
• InChIKey: PXEPCEATXGXYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.600797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2094179
• LogD (pH = 7.4): 2.9786375
• Log P: 3.728162
• 摩尔折射率: 103.2658 cm^3
• 极化性: 39.595276 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7