N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 377264
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCc1ncccc1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C18H20ClN3O2S/c19-16-6-5-15(25-16)11-21-18(24)13-4-7-17(23)22(12-13)10-8-14-3-1-2-9-20-14/h1-3,5-6,9,13H,4,7-8,10-12H2,(H,21,24)
• InChIKey: QEWIECWZTJMODU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0727284
• LogD (pH = 7.4): 2.1161168
• Log P: 2.1167014
• 摩尔折射率: 96.6605 cm^3
• 极化性: 37.910336 Å^3
• 极化表面积: 62.3 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: 1.71
• LOG S: -4.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6