N-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 612018
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(N2CC(NC(=O)C)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C15H23N5O2/c1-11(21)17-12-3-7-20(10-12)15-16-6-2-14(18-15)19-8-4-13(22)5-9-19/h2,6,12-13,22H,3-5,7-10H2,1H3,(H,17,21)
• InChIKey: XQIGVRVKFCPVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.922952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3275827
• LogD (pH = 7.4): -0.28930038
• Log P: -0.17280902
• 摩尔折射率: 85.5235 cm^3
• 极化性: 31.483648 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.5
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3