N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 562715
• 分子式: C17H23ClN2O2S
• 平均质量: 354.89472
• 单一同位素质量: 354.11687667
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2sc(cc2)Cl)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H23ClN2O2S/c18-15-6-5-14(23-15)11-19-16(21)12-7-9-20(10-8-12)17(22)13-3-1-2-4-13/h5-6,12-13H,1-4,7-11H2,(H,19,21)
• InChIKey: QASMLVFCYFFWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.62797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9832358
• LogD (pH = 7.4): 2.9832366
• Log P: 2.9832366
• 摩尔折射率: 91.4285 cm^3
• 极化性: 35.855614 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: 2.56
• LOG S: -3.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4