2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 695038
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3OS/c1-16(12-6-3-2-4-7-12)8-5-9-19(11-16)15-18-13(10-21-15)14(17)20/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,20)
• InChIKey: OAFQHFQRFMIWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
• 别名: 2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3879657
• LogD (pH = 7.4): 3.3879669
• Log P: 3.3879669
• 摩尔折射率: 84.9814 cm^3
• 极化性: 31.924362 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.46
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3