3-(hydroxymethyl)-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 687423
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(N2CCC(N3CC(CC3)(O)CO)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OCC1(O)CCN(C1)C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-13-19(23-20(22-16)17-5-3-2-4-6-17)24-10-7-18(8-11-24)25-12-9-21(27,14-25)15-26/h2-6,13,18,26-27H,7-12,14-15H2,1H3
• InChIKey: CYGLNGATHVHWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1634457
• LogD (pH = 7.4): 0.12560278
• Log P: 1.8432394
• 摩尔折射率: 117.9589 cm^3
• 极化性: 41.43556 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 1.25
• LOG S: -1.95
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4