1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 517666
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(ncc(CN2CC(CN3CCCC3)(O)CCC2)cn1)C1CCCCC1
• Canonical SMILES: OC1(CCCN(C1)Cc1cnc(nc1)C1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(16-24-10-4-5-11-24)9-6-12-25(17-21)15-18-13-22-20(23-14-18)19-7-2-1-3-8-19/h13-14,19,26H,1-12,15-17H2
• InChIKey: RFFNDHPMQUDWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.987684
• LogD (pH = 7.4): -0.12245947
• Log P: 2.3875546
• 摩尔折射率: 106.0448 cm^3
• 极化性: 41.25359 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.71
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5