2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 468136
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H25NO3/c1-16-8-10-19(11-9-16)25-15-17-5-4-12-22(13-17)14-18-6-2-3-7-20(18)21(23)24/h2-3,6-11,17H,4-5,12-15H2,1H3,(H,23,24)
• InChIKey: DPIAHEDWDVKXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2038217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5083956
• LogD (pH = 7.4): 1.5032287
• Log P: 1.5094441
• 摩尔折射率: 99.6015 cm^3
• 极化性: 38.37416 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6