1-cycloheptyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 392843
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(CC(C(=O)NCCc2c(ncs2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1scnc1C
• InChI: InChI=1S/C19H29N3O2S/c1-14-17(25-13-21-14)10-11-20-19(24)15-8-9-18(23)22(12-15)16-6-4-2-3-5-7-16/h13,15-16H,2-12H2,1H3,(H,20,24)
• InChIKey: UBSFTIAOXNHRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.536349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0632684
• LogD (pH = 7.4): 2.0635927
• Log P: 2.0635967
• 摩尔折射率: 99.2376 cm^3
• 极化性: 38.466305 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5