3-[methyl({2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl})amino]propane-1,2-diol

• ChemBase编号: 674436
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1c(N2CCC(CN3CCCCC3)CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCC(CC1)CN1CCCCC1)C)O
• InChI: InChI=1S/C19H33N5O2/c1-22(14-17(26)15-25)18-5-8-20-19(21-18)24-11-6-16(7-12-24)13-23-9-3-2-4-10-23/h5,8,16-17,25-26H,2-4,6-7,9-15H2,1H3
• InChIKey: MSWCZZJDCJAZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl})amino]propane-1,2-diol
• 别名: 3-(methyl{2-[4-(1-piperidinylmethyl)-1-piperidinyl]-4-pyrimidinyl}amino)-1,2-propanediol

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.002188
• LogD (pH = 7.4): -1.2681224
• Log P: 1.5564028
• 摩尔折射率: 106.5049 cm^3
• 极化性: 39.75221 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.9849825

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.79
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7