2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 433297
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(=O)n(CC(=O)NCC2CN(CCc3ccccc3)CCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-19(16-24-12-5-10-21-20(24)26)22-14-18-8-4-11-23(15-18)13-9-17-6-2-1-3-7-17/h1-3,5-7,10,12,18H,4,8-9,11,13-16H2,(H,22,25)
• InChIKey: JAEVMGDPPKOEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.527702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.293815
• LogD (pH = 7.4): -0.83431447
• Log P: 1.0140843
• 摩尔折射率: 102.3169 cm^3
• 极化性: 39.00493 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7