1-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 750766
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-17-25-21(19-7-11-24-12-8-19)16-23(26-17)27-13-9-20(10-14-27)22(28)15-18-5-3-2-4-6-18/h2-6,16,19-20,22,24,28H,7-15H2,1H3
• InChIKey: IDQSCGCVOPDBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0110900365
• LogD (pH = 7.4): 0.93328327
• Log P: 3.4309456
• 摩尔折射率: 114.692 cm^3
• 极化性: 43.669926 Å^3
• 极化表面积: 61.28 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: 2.28
• LOG S: -2.91
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5