3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 423811
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cc(CC2CCN(Cc3ccncc3)CC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)18-3-1-2-17(13-18)12-15-6-10-21(11-7-15)14-16-4-8-20-9-5-16/h1-5,8-9,13,15H,6-7,10-12,14H2,(H,22,23)
• InChIKey: OSESKEDCMRYWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-{[1-(4-pyridinylmethyl)-4-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0772634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3302999
• LogD (pH = 7.4): 0.32978162
• Log P: 0.33922166
• 摩尔折射率: 91.0866 cm^3
• 极化性: 34.955837 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5