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

• ChemBase编号: 727847
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)cc(=O)n(cc1)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C17H25N3O3/c1-18-8-4-13(11-16(18)22)17(23)19-9-5-14(6-10-19)20-7-2-3-15(21)12-20/h4,8,11,14-15,21H,2-3,5-7,9-10,12H2,1H3
• InChIKey: CTFIFUQTVNUCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 4-[(3-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-1-methyl-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): -4.1748505
• LogD (pH = 7.4): -2.6916146
• Log P: -0.88173
• 摩尔折射率: 89.5114 cm^3
• 极化性: 33.951805 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: -0.98
• LOG S: -2.0
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2