1,6-dimethyl-3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 587927
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-15-8-9-17(18(23)20(15)2)19(24)22-13-4-3-7-16(22)10-14-21-11-5-6-12-21/h8-9,16H,3-7,10-14H2,1-2H3
• InChIKey: FOZQJGHALNTEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,6-dimethyl-3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1,6-dimethyl-3-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3001351
• LogD (pH = 7.4): -0.95860827
• Log P: 1.0647982
• 摩尔折射率: 98.6887 cm^3
• 极化性: 36.99744 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.69
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4