9-hydroxy-2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 415422
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n12c(nc(cc1=O)CN1C(CN3CCOCC3)CCCC1)c(ccc2)O
• Canonical SMILES: Oc1cccn2c1nc(CN1CCCCC1CN1CCOCC1)cc2=O
• InChI: InChI=1S/C19H26N4O3/c24-17-5-3-7-23-18(25)12-15(20-19(17)23)13-22-6-2-1-4-16(22)14-21-8-10-26-11-9-21/h3,5,7,12,16,24H,1-2,4,6,8-11,13-14H2
• InChIKey: ZHKIVRVTQFZFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-{[2-(4-morpholinylmethyl)-1-piperidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.7000885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7063942
• LogD (pH = 7.4): 0.08436315
• Log P: 0.7253112
• 摩尔折射率: 102.8919 cm^3
• 极化性: 38.39552 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4