2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 761124
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-14-17(19(26)23-20(27)21-14)12-18(25)22-16-8-5-10-24(13-16)11-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,22,25)(H2,21,23,26,27)
• InChIKey: PDDGGJLBAPKMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.953256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0942194
• LogD (pH = 7.4): -0.3441074
• Log P: 0.6166913
• 摩尔折射率: 103.7287 cm^3
• 极化性: 39.49855 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6