3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 706546
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2ccc(cc2)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-3-18(17(21)22)11-4-12-19(13-18)16(20)10-7-14-5-8-15(23-2)9-6-14/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)
• InChIKey: LHRBURNXLUOEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.362688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6017879
• LogD (pH = 7.4): -0.14858152
• Log P: 2.7679021
• 摩尔折射率: 87.3753 cm^3
• 极化性: 34.104954 Å^3
• 极化表面积: 66.84 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: 2.97
• LOG S: -4.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6