3-ethyl-1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)piperidine-3-carboxylic acid

• ChemBase编号: 452958
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)O)(CN(CCC(=O)NCc2ccc(cc2)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)CCC(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-3-19(18(23)24)10-4-11-21(14-19)12-9-17(22)20-13-15-5-7-16(25-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: KCLMHBPCUPNNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{3-[(4-methoxybenzyl)amino]-3-oxopropyl}-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.18
• LOG S: -3.6
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.6169173
• LogD (pH = 7.4): -0.6129876
• Log P: -0.61268884
• 摩尔折射率: 95.8967 cm^3
• 极化性: 37.469215 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.6111732
• 质子受体: 5
• 质子供体: 2