5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase编号: 741326
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(CC1)(C(=O)C)c1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H25NO4/c1-16(24)22(18-6-4-3-5-7-18)10-12-23(13-11-22)15-17-8-9-20(27-2)19(14-17)21(25)26/h3-9,14H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: DAMQTFRIEFBFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC传统名: 5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-2-methoxybenzoic acid
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2393992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7815684
• LogD (pH = 7.4): 0.7225258
• Log P: 0.78106916
• 摩尔折射率: 104.8491 cm^3
• 极化性: 40.360767 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6