3-methoxy-1-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 698870
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N3O4/c1-26-16-6-5-11-22(19(16)25)14-17(23)20-12-7-15(8-13-20)18(24)21-9-3-2-4-10-21/h5-6,11,15H,2-4,7-10,12-14H2,1H3
• InChIKey: IBWZHCCGFYAXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.291359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2111806
• LogD (pH = 7.4): -0.21117988
• Log P: -0.21117987
• 摩尔折射率: 99.5003 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4