N-(2,3-dichlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 429064
• 分子式: C18H23Cl2N3O2
• 平均质量: 384.30012
• 单一同位素质量: 383.11673235
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1c(c(Cl)ccc1)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H23Cl2N3O2/c19-14-6-3-7-15(17(14)20)21-18(25)23-11-2-1-5-13(23)9-12-22-10-4-8-16(22)24/h3,6-7,13H,1-2,4-5,8-12H2,(H,21,25)
• InChIKey: XJINTXUWDSVTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dichlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dichlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2,3-dichlorophenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.92251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9754868
• LogD (pH = 7.4): 2.9754746
• Log P: 2.975487
• 摩尔折射率: 100.8639 cm^3
• 极化性: 38.353054 Å^3
• 极化表面积: 52.65 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: 2.95
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4