[1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 418831
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(N2CCC(CC2)(CO)CCOc2ccccc2)nccc1OC
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C19H25N3O3/c1-24-17-7-11-20-18(21-17)22-12-8-19(15-23,9-13-22)10-14-25-16-5-3-2-4-6-16/h2-7,11,23H,8-10,12-15H2,1H3
• InChIKey: OWDBLYOFQFFXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-(4-methoxypyrimidin-2-yl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7219577
• LogD (pH = 7.4): 2.7713838
• Log P: 2.7720544
• 摩尔折射率: 97.6036 cm^3
• 极化性: 37.09795 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.91
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7