N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 723440
• 分子式: C17H24ClN3O3S
• 平均质量: 385.90876
• 单一同位素质量: 385.12269032
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H24ClN3O3S/c18-15-3-2-14(25-15)11-19-17(23)13-1-4-16(22)21(12-13)6-5-20-7-9-24-10-8-20/h2-3,13H,1,4-12H2,(H,19,23)
• InChIKey: YYTQMOZXIXCJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.571653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21170501
• LogD (pH = 7.4): 1.0569122
• Log P: 1.0915601
• 摩尔折射率: 97.1212 cm^3
• 极化性: 38.11685 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6