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

• ChemBase编号: 419328
• 分子式: C15H22ClN3O2S
• 平均质量: 343.87208
• 单一同位素质量: 343.11212564
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C15H22ClN3O2S/c1-18(2)7-8-19-10-11(3-6-14(19)20)15(21)17-9-12-4-5-13(16)22-12/h4-5,11H,3,6-10H2,1-2H3,(H,17,21)
• InChIKey: MQDOJPSPJCKOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5446151
• LogD (pH = 7.4): 0.21069874
• Log P: 1.3100605
• 摩尔折射率: 88.0467 cm^3
• 极化性: 34.437828 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5