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

• ChemBase编号: 455359
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CC(CC2)(O)CO)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCC(C1)(O)CO
• InChI: InChI=1S/C18H30N4O2/c1-3-4-15-11-17(20-14(2)19-15)21-8-5-16(6-9-21)22-10-7-18(24,12-22)13-23/h11,16,23-24H,3-10,12-13H2,1-2H3
• InChIKey: ZEBQOAQZYKKBFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4549851
• LogD (pH = 7.4): -0.71371204
• Log P: 1.069109
• 摩尔折射率: 96.4001 cm^3
• 极化性: 36.614376 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.28
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5