1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 448562
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: C1(=O)N(c2c(C(=O)N3CC(C(=O)c4cc(Cl)ccc4)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClN3O4/c24-17-7-3-5-15(13-17)21(29)16-6-4-11-26(14-16)22(30)18-8-1-2-9-19(18)27-12-10-20(28)25-23(27)31/h1-3,5,7-9,13,16H,4,6,10-12,14H2,(H,25,28,31)
• InChIKey: HJMUNUGLXZUMEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.124008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.55372
• LogD (pH = 7.4): 2.55364
• Log P: 2.553721
• 摩尔折射率: 116.1414 cm^3
• 极化性: 44.09563 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.86
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4