N-[(5-chlorothiophen-2-yl)methyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 466229
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: N1(CC(C(=O)NCc2sc(cc2)Cl)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C18H25ClN2O2S/c19-16-9-8-15(24-16)11-20-18(23)13-7-10-17(22)21(12-13)14-5-3-1-2-4-6-14/h8-9,13-14H,1-7,10-12H2,(H,20,23)
• InChIKey: GMVBUTWQRZXCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-cycloheptyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.674641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.535255
• LogD (pH = 7.4): 3.5352552
• Log P: 3.5352552
• 摩尔折射率: 95.6428 cm^3
• 极化性: 37.687943 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4