1-cyclobutanecarbonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 639226
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)O)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCN(CC1)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-24-16-7-5-14(6-8-16)13-19(18(22)23)9-11-20(12-10-19)17(21)15-3-2-4-15/h5-8,15H,2-4,9-13H2,1H3,(H,22,23)
• InChIKey: OVWIUBNMZVHRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-(cyclobutylcarbonyl)-4-(4-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3275847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4924793
• LogD (pH = 7.4): -0.2514882
• Log P: 2.691255
• 摩尔折射率: 90.3016 cm^3
• 极化性: 35.220036 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5