2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 355377
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)24-22(28)19-5-6-23-20(12-19)25-7-8-26(21(27)14-25)13-18-10-16(3)9-17(4)11-18/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,24,28)
• InChIKey: VHPDUYDRNVIEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-N-isopropylpyridine-4-carboxamide
• 别名: 2-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-N-isopropylisonicotinamide

理论计算性质

JChem

• 极化性: 41.734215 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.409108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.955294
• LogD (pH = 7.4): 3.0033076
• Log P: 3.003958
• 摩尔折射率: 112.2119 cm^3

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.4