8-methyl-3-(3-phenylpiperidine-1-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 337292
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(=O)n2c(nc1)cc(cc2)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-15-9-11-24-19(12-15)22-13-18(21(24)26)20(25)23-10-5-8-17(14-23)16-6-3-2-4-7-16/h2-4,6-7,9,11-13,17H,5,8,10,14H2,1H3
• InChIKey: HDRBYLDQGFTJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-(3-phenylpiperidine-1-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 8-methyl-3-(3-phenylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 8-methyl-3-[(3-phenyl-1-piperidinyl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3582225
• LogD (pH = 7.4): 2.358223
• Log P: 2.3582232
• 摩尔折射率: 101.6096 cm^3
• 极化性: 38.18388 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.46
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 2