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

• ChemBase编号: 577510
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-15-6-2-3-7-18(15)27-16-9-12-23(13-10-16)20(25)17-14-22-19-8-4-5-11-24(19)21(17)26/h2-8,11,14,16H,9-10,12-13H2,1H3
• InChIKey: NFOIUYJQDNQNIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9313511
• LogD (pH = 7.4): 1.9313514
• Log P: 1.9313515
• 摩尔折射率: 103.6444 cm^3
• 极化性: 38.790855 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3