3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 591582
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C17H22N4O3/c1-19(2)11-17(24)7-5-8-20(12-17)15(22)13-10-18-14-6-3-4-9-21(14)16(13)23/h3-4,6,9-10,24H,5,7-8,11-12H2,1-2H3
• InChIKey: YCPZXKMTKVKYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.022662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7134414
• LogD (pH = 7.4): -2.1164556
• Log P: -0.51640534
• 摩尔折射率: 92.0312 cm^3
• 极化性: 34.445972 Å^3
• 极化表面积: 76.45 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: 1
• Log P: -1.17
• LOG S: -1.92
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3