N-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 379695
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(c(sc1C)CNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1sc(nc1C)C
• InChI: InChI=1S/C15H25N3OS/c1-10(2)18-7-5-13(6-8-18)15(19)16-9-14-11(3)17-12(4)20-14/h10,13H,5-9H2,1-4H3,(H,16,19)
• InChIKey: KDYHLNBYWDVTOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5232935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1524403
• LogD (pH = 7.4): -0.8343949
• Log P: 1.2235367
• 摩尔折射率: 82.8936 cm^3
• 极化性: 32.045876 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: 1.56
• LOG S: -2.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4