4-[(3-methoxyphenyl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 344064
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)C(C)C)CCC(C(=O)O)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)C(=O)C(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-13(2)16(20)19-9-7-18(8-10-19,17(21)22)12-14-5-4-6-15(11-14)23-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,22)
• InChIKey: RDAJRDOPUNMWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxylic acid
• 别名: 1-isobutyryl-4-(3-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.37826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5587319
• LogD (pH = 7.4): -0.19425604
• Log P: 2.7104123
• 摩尔折射率: 87.5028 cm^3
• 极化性: 34.104897 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: 2.7
• LOG S: -3.83
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5