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

• ChemBase编号: 571965
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccc(cc1)C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-2-3-6-19(16)13-23-21(25)15-24-12-4-7-20(14-24)17-8-10-18(11-9-17)22(26)27/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: QZHVYJQTCOBYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)piperidin-3-yl]benzoic acid
• 别名: 4-(1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9062006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6458774
• LogD (pH = 7.4): 0.52779907
• Log P: 0.64791507
• 摩尔折射率: 106.4102 cm^3
• 极化性: 40.666317 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.9
• LOG S: -5.2
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6