2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 544225
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(=O)n(CC(=O)NCCN2CC(c3ccccc3)CCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18(15-23-12-5-9-21-19(23)25)20-10-13-22-11-4-8-17(14-22)16-6-2-1-3-7-16/h1-3,5-7,9,12,17H,4,8,10-11,13-15H2,(H,20,24)
• InChIKey: XFTOSLCVEMQMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9804325
• LogD (pH = 7.4): -0.21933585
• Log P: 0.83977383
• 摩尔折射率: 97.5067 cm^3
• 极化性: 37.163143 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6