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

• ChemBase编号: 471130
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(sc(c1C)CNC(=O)C1CCN(CC(=O)N)CC1)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)CNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C16H26N4O2S/c1-10(2)16-19-11(3)13(23-16)8-18-15(22)12-4-6-20(7-5-12)9-14(17)21/h10,12H,4-9H2,1-3H3,(H2,17,21)(H,18,22)
• InChIKey: IVPXQAGTEZVPFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.472167
• LogD (pH = 7.4): 0.093219824
• Log P: 0.3647166
• 摩尔折射率: 90.8344 cm^3
• 极化性: 35.131195 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.25
• LOG S: -3.19
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6