3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 539822
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O3/c1-13-4-2-5-14(10-13)15-6-3-9-20(11-15)17(23)12-21-16(22)7-8-19-18(21)24/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,19,24)
• InChIKey: YZRHOCSESZXQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.564482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99142545
• LogD (pH = 7.4): 0.99142516
• Log P: 0.99142545
• 摩尔折射率: 90.0922 cm^3
• 极化性: 34.53904 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3