1-(2-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 537533
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(N2CCC(CCN3C(=O)CCC3)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H31N5O2/c26-17-7-14-23(15-8-17)18-3-9-21-20(22-18)25-12-5-16(6-13-25)4-11-24-10-1-2-19(24)27/h3,9,16-17,26H,1-2,4-8,10-15H2
• InChIKey: POUWOKSTGVDNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0020892583
• LogD (pH = 7.4): 1.0446597
• Log P: 1.1650454
• 摩尔折射率: 107.6769 cm^3
• 极化性: 39.939014 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5