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

• ChemBase编号: 451850
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c27-21-10-6-13-25(21)14-11-20-9-4-5-12-26(20)17-18-15-23-22(24-16-18)19-7-2-1-3-8-19/h15-16,19-20H,1-14,17H2
• InChIKey: LYVBHLZEUQJJEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38562307
• LogD (pH = 7.4): 2.1637697
• Log P: 2.8866916
• 摩尔折射率: 108.9548 cm^3
• 极化性: 42.155094 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6