6-(1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 669649
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)C)CCCC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C22H28N4O2/c1-16-6-8-18(9-7-16)25-22(10-2-3-11-22)21(28)26-12-4-5-17(14-26)19-13-20(27)24-15-23-19/h6-9,13,15,17,25H,2-5,10-12,14H2,1H3,(H,23,24,27)
• InChIKey: FFIYVPPAZPTSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-[1-({1-[(4-methylphenyl)amino]cyclopentyl}carbonyl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5840187
• LogD (pH = 7.4): 3.5850153
• Log P: 3.585049
• 摩尔折射率: 110.6386 cm^3
• 极化性: 41.651016 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.94
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4