3-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 436912
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H26N4O3/c1-14-4-2-6-18-21-12-17(20(27)24(14)18)19(26)22-10-7-15(8-11-22)23-9-3-5-16(25)13-23/h2,4,6,12,15-16,25H,3,5,7-11,13H2,1H3
• InChIKey: DUBVLLVHZDKLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(3-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.885962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5230598
• LogD (pH = 7.4): -2.0398242
• Log P: -0.22993976
• 摩尔折射率: 105.3927 cm^3
• 极化性: 39.233875 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.25
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2