2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzoic acid

• ChemBase编号: 329666
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(CN2CCN(Cc3ncccc3C)CC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H23N3O2/c1-15-5-4-8-20-18(15)14-22-11-9-21(10-12-22)13-16-6-2-3-7-17(16)19(23)24/h2-8H,9-14H2,1H3,(H,23,24)
• InChIKey: ZWGPTXKMCFHWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzoic acid
• 别名: 2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1837661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2300789
• LogD (pH = 7.4): -0.27145964
• Log P: -0.20881717
• 摩尔折射率: 94.8817 cm^3
• 极化性: 36.480156 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5