2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 710784
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-13-17(20(26)22-15)12-19(25)23-18-8-5-10-24(14-18)11-9-16-6-3-2-4-7-16/h2-4,6-7,13,18H,5,8-12,14H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: UYILDCJUTRSWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.307213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9475442
• LogD (pH = 7.4): -0.20087013
• Log P: 0.63963354
• 摩尔折射率: 101.29 cm^3
• 极化性: 39.00493 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6