1-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 442745
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(CC(C(=O)NCc2sc(cc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc(s1)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-6-8-15(22-12)10-18-17(21)13-7-9-16(20)19(11-13)14-4-2-3-5-14/h6,8,13-14H,2-5,7,9-11H2,1H3,(H,18,21)
• InChIKey: OSEOZZOXPKITGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.550109
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5219376
• LogD (pH = 7.4): 2.521938
• Log P: 2.521938
• 摩尔折射率: 87.5324 cm^3
• 极化性: 33.816074 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: 2.49
• LOG S: -4.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4