6-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 505796
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-13-9-15(10-17(22)20-13)18(23)21-7-4-16(5-8-21)24-12-14-3-2-6-19-11-14/h2-3,6,9-11,16H,4-5,7-8,12H2,1H3,(H,20,22)
• InChIKey: DBQHZLUYGDHYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29776704
• LogD (pH = 7.4): -0.2385449
• Log P: -0.23761521
• 摩尔折射率: 92.4104 cm^3
• 极化性: 34.5467 Å^3
• 极化表面积: 71.53 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: 1
• Log P: -0.15
• LOG S: -1.47
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4