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

• ChemBase编号: 600714
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-20-7-3-2-5-18(20)13-23-21(25)15-24-12-4-6-19(14-24)16-8-10-17(11-9-16)22(26)27/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: DRYKWFKHDWVAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.908258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0097877225
• LogD (pH = 7.4): -0.15839894
• Log P: -0.008979317
• 摩尔折射率: 107.8322 cm^3
• 极化性: 41.422226 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.86
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7