2-methyl-6-[1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 734855
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CC(c2nc(nc(c2)O)C)CCC1)C1(c2ccccc2)CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-16-23-19(14-20(26)24-16)17-8-7-13-25(15-17)21(27)22(11-5-6-12-22)18-9-3-2-4-10-18/h2-4,9-10,14,17H,5-8,11-13,15H2,1H3,(H,23,24,26)
• InChIKey: IPAWXRXRWGNBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(1-phenylcyclopentyl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2883024
• LogD (pH = 7.4): 4.2883034
• Log P: 4.2883143
• 摩尔折射率: 105.2733 cm^3
• 极化性: 40.507233 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3