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

• ChemBase编号: 650988
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C1(C(=O)O)(CN(C(=O)NCc2ccc(cc2)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-24-11-9-18(16(21)22)8-3-10-20(13-18)17(23)19-12-14-4-6-15(25-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: CJPJUMLCMYVBAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2338943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.023381766
• LogD (pH = 7.4): -1.7000664
• Log P: 1.3100451
• 摩尔折射率: 92.9183 cm^3
• 极化性: 35.97195 Å^3
• 极化表面积: 88.1 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: 1.37
• LOG S: -2.92
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7