2-(phenoxymethyl)-5-(3-phenylpiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 623901
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-22-20(14-24-21(25-22)16-29-19-11-5-2-6-12-19)23(28)26-13-7-10-18(15-26)17-8-3-1-4-9-17/h1-6,8-9,11-12,14,18H,7,10,13,15-16H2,(H,24,25,27)
• InChIKey: LXEFQNCBBLXSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-5-(3-phenylpiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(phenoxymethyl)-5-(3-phenylpiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(phenoxymethyl)-5-[(3-phenylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.566495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.62199
• LogD (pH = 7.4): 4.6217065
• Log P: 4.621994
• 摩尔折射率: 111.1836 cm^3
• 极化性: 42.165585 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5