1-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 848923
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(nc(sc1C)C)C(NC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CC(c1nc(sc1C)C)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H31N3OS/c1-13(18-14(2)24-15(3)21-18)20-19(23)16-9-11-22(12-10-16)17-7-5-4-6-8-17/h13,16-17H,4-12H2,1-3H3,(H,20,23)
• InChIKey: MAOKPINBCQJGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8710985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19013993
• LogD (pH = 7.4): 0.63948405
• Log P: 3.2817116
• 摩尔折射率: 99.3928 cm^3
• 极化性: 38.679943 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4