2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxylic acid

• ChemBase编号: 416553
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13-3-4-15(9-14(13)2)11-22-8-7-21(12-18(22)23)17-10-16(19(24)25)5-6-20-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: RFLYMDUORLTYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxylic acid
• 别名: 2-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]isonicotinic acid

理论计算性质

JChem

• 摩尔折射率: 96.3256 cm^3
• 极化性: 35.716087 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.89536726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1205913
• LogD (pH = 7.4): 0.6678887
• Log P: 1.1310178

Provided by Chembridge

• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.49