3-{2-oxo-2-[4-(3-phenylpropyl)piperidin-1-yl]ethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 382643
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC(CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCCc1ccccc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H27N3O3/c24-18-9-12-21-20(26)23(18)15-19(25)22-13-10-17(11-14-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H,21,26)
• InChIKey: VBVIIMOCWKGFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(3-phenylpropyl)piperidin-1-yl]ethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(3-phenylpropyl)piperidin-1-yl]ethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-oxo-2-[4-(3-phenylpropyl)piperidin-1-yl]ethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.542119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7337563
• LogD (pH = 7.4): 1.7337561
• Log P: 1.7337563
• 摩尔折射率: 98.931 cm^3
• 极化性: 38.21481 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6