1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 425355
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H30N4O/c25-19-7-4-10-24(19)18-8-11-23(12-9-18)15-16-13-21-20(22-14-16)17-5-2-1-3-6-17/h13-14,17-18H,1-12,15H2
• InChIKey: NESFHCROOYVTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07264465
• LogD (pH = 7.4): 1.6792117
• Log P: 1.9909087
• 摩尔折射率: 99.7092 cm^3
• 极化性: 38.470753 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.42
• LOG S: -2.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4