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

• ChemBase编号: 395882
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(C(=O)O)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)C(=O)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C22H25NO5/c1-27-17-7-5-6-16(14-17)15-22(21(25)26)10-12-23(13-11-22)20(24)18-8-3-4-9-19(18)28-2/h3-9,14H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: QHGVDBOBNGZHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.861419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5204877
• LogD (pH = 7.4): -0.0697046
• Log P: 3.1633933
• 摩尔折射率: 105.4351 cm^3
• 极化性: 40.47846 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.39
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6