1-cycloheptyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 572582
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)NCc2nc(sc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1csc(n1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-20-15(12-24-13)10-19-18(23)14-8-9-17(22)21(11-14)16-6-4-2-3-5-7-16/h12,14,16H,2-11H2,1H3,(H,19,23)
• InChIKey: JZPRMWTXGIGEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.116321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7146679
• LogD (pH = 7.4): 1.71565
• Log P: 1.7156626
• 摩尔折射率: 93.9151 cm^3
• 极化性: 36.63134 Å^3
• 极化表面积: 62.3 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: 1.86
• LOG S: -3.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4