2,4-dioxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 565132
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c24-17(16-12-20-19(26)22-18(16)25)21-15-9-5-11-23(13-15)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,21,24)(H2,20,22,25,26)
• InChIKey: FEZRKFGALNPYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dioxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dioxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-dihydropyrimidine-5-carboxamide
• 别名: 2,4-dioxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.154245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9221252
• LogD (pH = 7.4): -0.22263786
• Log P: 0.61188585
• 摩尔折射率: 97.9614 cm^3
• 极化性: 37.661816 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: 1.26
• LOG S: -2.88
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6