3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 490149
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)O)(CN(Cc2cnccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-7-2-5-16(11-18)12-20(19(23)24)8-4-10-22(15-20)14-17-6-3-9-21-13-17/h2-3,5-7,9,11,13H,4,8,10,12,14-15H2,1H3,(H,23,24)
• InChIKey: PULZWFMYCIIPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxybenzyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4060452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16982736
• LogD (pH = 7.4): 0.16736259
• Log P: 0.1717058
• 摩尔折射率: 96.3319 cm^3
• 极化性: 37.576122 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.54
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6