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

• ChemBase编号: 349003
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H20ClN3O4/c19-14-5-1-3-12(9-14)17(25)13-4-2-8-21(10-13)16(24)11-22-15(23)6-7-20-18(22)26/h1,3,5,9,13H,2,4,6-8,10-11H2,(H,20,26)
• InChIKey: SACOELDNORMDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1710615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.716163
• LogD (pH = 7.4): 0.71616226
• Log P: 0.716163
• 摩尔折射率: 95.1922 cm^3
• 极化性: 36.628143 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: 0.34
• LOG S: -3.56
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4