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

• ChemBase编号: 836513
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC1)CCC1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c27-21-7-4-11-26(21)14-10-18-8-12-25(13-9-18)17-19-15-23-22(24-16-19)20-5-2-1-3-6-20/h15-16,18,20H,1-14,17H2
• InChIKey: NAJFKENYLAMJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-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): 0.198265
• LogD (pH = 7.4): 1.9834905
• Log P: 2.7664626
• 摩尔折射率: 109.2052 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: 1.88
• LOG S: -3.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6