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

• ChemBase编号: 791155
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(CN2CCN(Cc3cc(OC)ccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-25-16-5-2-4-15(12-16)13-21-8-10-22(11-9-21)14-18-17(19(23)24)6-3-7-20-18/h2-7,12H,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: PPGIPUGHOFHFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-methoxyphenyl)methyl]piperazin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({4-[(3-methoxyphenyl)methyl]piperazin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[4-(3-methoxybenzyl)piperazin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6147575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85845935
• LogD (pH = 7.4): -1.0369196
• Log P: -0.8620053
• 摩尔折射率: 96.3037 cm^3
• 极化性: 37.2349 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.84
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6