[3-({1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 323894
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N2CC(Cc3cc(CO)ccc3)CC2)cc(N2CCCCC2)ncn1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O/c26-15-19-6-4-5-17(12-19)11-18-7-10-25(14-18)21-13-20(22-16-23-21)24-8-2-1-3-9-24/h4-6,12-13,16,18,26H,1-3,7-11,14-15H2
• InChIKey: JDCBMEYTSYECHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5643144
• LogD (pH = 7.4): 3.7669582
• Log P: 3.8868976
• 摩尔折射率: 107.873 cm^3
• 极化性: 39.739574 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5