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

• ChemBase编号: 347931
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)N(c2c(C(=O)N3CC(c4ncc[nH]4)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O3/c25-16-7-11-24(19(27)22-16)15-6-2-1-5-14(15)18(26)23-10-3-4-13(12-23)17-20-8-9-21-17/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,20,21)(H,22,25,27)
• InChIKey: NMCANGUZVOGFMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.116262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35939682
• LogD (pH = 7.4): 0.35381627
• Log P: 0.39662355
• 摩尔折射率: 98.3293 cm^3
• 极化性: 37.143852 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -2.36
• LOG S: -1.17
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3