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

• ChemBase编号: 354573
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(NC(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H20N4O2/c1-12(22)19-14-5-2-4-13(10-14)17-18-8-7-16(20-17)21-9-3-6-15(23)11-21/h2,4-5,7-8,10,15,23H,3,6,9,11H2,1H3,(H,19,22)
• InChIKey: AYKUWSDJBOCWLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0511158
• LogD (pH = 7.4): 2.296532
• Log P: 2.3007932
• 摩尔折射率: 101.242 cm^3
• 极化性: 33.92522 Å^3
• 极化表面积: 78.35 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: 1.68
• LOG S: -2.91
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3