N-(2-methoxy-5-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 480356
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-15-8-9-18(26-2)17(14-15)21-20(25)23-12-4-3-6-16(23)10-13-22-11-5-7-19(22)24/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: HHPGSXCULPJROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 38.801987 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.872488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1231475
• LogD (pH = 7.4): 2.1231337
• Log P: 2.1231477
• 摩尔折射率: 102.7587 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.44