7-chloro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 543903
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: n12c(nc(cc1=O)CN1CC(O)(CO)CCC1)ccc(c2)Cl
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C15H18ClN3O3/c16-11-2-3-13-17-12(6-14(21)19(13)7-11)8-18-5-1-4-15(22,9-18)10-20/h2-3,6-7,20,22H,1,4-5,8-10H2
• InChIKey: OYTVGBADYKNPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 7-chloro-2-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.5750885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9437915
• LogD (pH = 7.4): -0.36531523
• Log P: -0.08029879
• 摩尔折射率: 86.4203 cm^3
• 极化性: 32.0466 Å^3
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.88
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3