1-cycloheptyl-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 658166
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)N(Cc2nccs2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-20(13-16-19-10-11-24-16)18(23)14-8-9-17(22)21(12-14)15-6-4-2-3-5-7-15/h10-11,14-15H,2-9,12-13H2,1H3
• InChIKey: VJNRHGKDKOUEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8077744
• LogD (pH = 7.4): 1.807966
• Log P: 1.8079685
• 摩尔折射率: 94.2203 cm^3
• 极化性: 36.713436 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.51
• LOG S: -3.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4