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

• ChemBase编号: 698954
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-5-6-16(17(23)19(13)2)18(24)20-10-7-14(8-11-20)21-9-3-4-15(22)12-21/h5-6,14-15,22H,3-4,7-12H2,1-2H3
• InChIKey: POGKXGLVGIYHHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.820588
• LogD (pH = 7.4): -2.3373525
• Log P: -0.5274681
• 摩尔折射率: 95.4056 cm^3
• 极化性: 35.788826 Å^3
• 极化表面积: 64.09 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: 1
• Log P: -0.39
• LOG S: -2.61
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2