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

• ChemBase编号: 361016
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c1-13-9-14(10-17(22)20-13)18(23)21-8-4-6-16(11-21)24-12-15-5-2-3-7-19-15/h2-3,5,7,9-10,16H,4,6,8,11-12H2,1H3,(H,20,22)
• InChIKey: OMHAAOHZXQREOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29311752
• LogD (pH = 7.4): 0.3010518
• Log P: 0.3012596
• 摩尔折射率: 91.6674 cm^3
• 极化性: 34.547802 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: -0.22
• LOG S: -1.41
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4