3-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 489126
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H18ClN5O3/c16-12-2-1-11(7-17-12)9-19-3-5-20(6-4-19)14(23)10-21-13(22)8-18-15(21)24/h1-2,7H,3-6,8-10H2,(H,18,24)
• InChIKey: SGAZVZIEDSGBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.0842705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.25794
• LogD (pH = 7.4): -0.9361434
• Log P: -0.9300094
• 摩尔折射率: 88.0149 cm^3
• 极化性: 33.599525 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.19
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4