3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 626976
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-11-16(23)17(13(2)19-12)18(24)21-7-3-14(4-8-21)20-9-5-15(22)6-10-20/h11,14-15,22H,3-10H2,1-2H3,(H,19,23)
• InChIKey: MOGUCYCNESAMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.783348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.556672
• LogD (pH = 7.4): -1.7936994
• Log P: -0.7495846
• 摩尔折射率: 96.1199 cm^3
• 极化性: 35.788826 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.12
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2