1-{2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 688700
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(N2CCC(CC2)(CCc2ccccc2)CO)nccc1N1CC(CC1)O
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N1CCC(C1)O)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-17-22(9-6-18-4-2-1-3-5-18)10-14-25(15-11-22)21-23-12-7-20(24-21)26-13-8-19(28)16-26/h1-5,7,12,19,27-28H,6,8-11,13-17H2
• InChIKey: NOYHHJUIEOPCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.645052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8251324
• LogD (pH = 7.4): 2.8617249
• Log P: 2.976769
• 摩尔折射率: 112.9353 cm^3
• 极化性: 42.21136 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.27
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6