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

• ChemBase编号: 757860
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(N2CCC(Cc3ccccc3)(CC2)CO)nccc1N1CC(CC1)O
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N1CCC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-16-21(14-17-4-2-1-3-5-17)8-12-24(13-9-21)20-22-10-6-19(23-20)25-11-7-18(27)15-25/h1-6,10,18,26-27H,7-9,11-16H2
• InChIKey: MWHMPFNWDXWLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3805655
• LogD (pH = 7.4): 2.417157
• Log P: 2.5322003
• 摩尔折射率: 108.3343 cm^3
• 极化性: 40.370308 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5