2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxylic acid

• ChemBase编号: 382048
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(N2CCN(Cc3cc(ccc3)C)CC2)cc(C(=O)O)ccn1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-14-3-2-4-15(11-14)13-20-7-9-21(10-8-20)17-12-16(18(22)23)5-6-19-17/h2-6,11-12H,7-10,13H2,1H3,(H,22,23)
• InChIKey: KIKFXQVCQZZICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxylic acid
• 别名: 2-[4-(3-methylbenzyl)-1-piperazinyl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 0.7382341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.080950476
• LogD (pH = 7.4): 0.5197256
• Log P: 0.55811167
• 摩尔折射率: 91.6033 cm^3
• 极化性: 34.25525 Å^3
• 极化表面积: 56.67 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: 2.76
• LOG S: -3.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4