2-methyl-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 637502
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(nc(nc(c1)O)C)C1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-20-18(13-19(23)21-15)17-10-6-12-22(14-17)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,13,17H,5-6,9-12,14H2,1H3,(H,20,21,23)
• InChIKey: SZSVNGYSEWLJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(3-phenylpropyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.6769085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93061477
• LogD (pH = 7.4): 2.6428246
• Log P: 4.09288
• 摩尔折射率: 93.7735 cm^3
• 极化性: 35.887802 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5