6-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 349160
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: COc1ccc2c(c1CN1CCC(CC1)c1cc(O)nc(n1)C)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-15-23-20(13-22(26)24-15)17-9-11-25(12-10-17)14-19-18-6-4-3-5-16(18)7-8-21(19)27-2/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,24,26)
• InChIKey: PJVDGHQWBDHACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-methoxy-1-naphthyl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.697576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9195881
• LogD (pH = 7.4): 2.6420147
• Log P: 4.057187
• 摩尔折射率: 107.4849 cm^3
• 极化性: 42.315136 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4