3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 827537
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c24-18(16-13-20-17-6-2-4-8-23(17)19(16)25)22-7-3-1-5-15(22)14-21-9-11-26-12-10-21/h2,4,6,8,13,15H,1,3,5,7,9-12,14H2
• InChIKey: XTKWHAPOPIPNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8873895
• LogD (pH = 7.4): 0.36878753
• Log P: 0.47599617
• 摩尔折射率: 99.5248 cm^3
• 极化性: 37.468273 Å^3
• 极化表面积: 65.45 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: 0
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3