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

• ChemBase编号: 510193
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(CC(=O)N)CCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C15H24N4O2S/c1-3-12-13(22-10(2)18-12)7-17-15(21)11-5-4-6-19(8-11)9-14(16)20/h11H,3-9H2,1-2H3,(H2,16,20)(H,17,21)
• InChIKey: UJRWROFEDAUCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0609896
• LogD (pH = 7.4): -0.40384075
• Log P: -0.02236222
• 摩尔折射率: 86.1059 cm^3
• 极化性: 33.298035 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: 0.12
• LOG S: -2.98
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6