1-{2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 382826
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(c2c(C(=O)N3CC(N4C(C)CCCC4)C3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H26N4O3/c1-14-6-4-5-10-23(14)15-12-22(13-15)19(26)16-7-2-3-8-17(16)24-11-9-18(25)21-20(24)27/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H,21,25,27)
• InChIKey: WCUYFTFAQRHFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}phenyl)dihydro-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 11.124213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1289235
• LogD (pH = 7.4): 0.5999275
• Log P: 1.140247
• 摩尔折射率: 101.5727 cm^3
• 极化性: 38.870228 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.38
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3