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

• ChemBase编号: 712858
• 分子式: C14H17ClN2O2S
• 平均质量: 312.81498
• 单一同位素质量: 312.06992647
• SMILES: N1(CC(C(=O)NCc2sc(cc2)Cl)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C14H17ClN2O2S/c15-12-5-4-11(20-12)7-16-14(19)9-1-6-13(18)17(8-9)10-2-3-10/h4-5,9-10H,1-3,6-8H2,(H,16,19)
• InChIKey: WYVCAVBASSZRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7569804
• LogD (pH = 7.4): 1.7569805
• Log P: 1.7569805
• 摩尔折射率: 77.2388 cm^3
• 极化性: 30.367228 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: 1.63
• LOG S: -3.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4