1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(phenoxymethyl)piperidine

• ChemBase编号: 343225
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(N2CC(COc3ccccc3)CCC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1CCCC(C1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-15-22-19-18(10-5-11-21-19)20(23-15)24-12-6-7-16(13-24)14-25-17-8-3-2-4-9-17/h2-5,8-11,16H,6-7,12-14H2,1H3
• InChIKey: VICQFWVVRCBMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(phenoxymethyl)piperidine
• IUPAC传统名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(phenoxymethyl)piperidine
• 别名: 2-methyl-4-[3-(phenoxymethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0307226
• LogD (pH = 7.4): 4.0307713
• Log P: 4.0307717
• 摩尔折射率: 100.2863 cm^3
• 极化性: 37.98645 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -5.78
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4