2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[3-(methylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 444510
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(c2cc(C(=O)NC)ccc2)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CNC(=O)c1cccc(c1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-22-19(24)16-7-5-6-15(14-16)18(20(25)26)23-12-10-21(27,11-13-23)17-8-3-2-4-9-17/h2-9,14,18,27H,10-13H2,1H3,(H,22,24)(H,25,26)
• InChIKey: XTGHLOCLTPANSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[3-(methylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: (4-hydroxy-4-phenylpiperidin-1-yl)[3-(methylcarbamoyl)phenyl]acetic acid
• 别名: (4-hydroxy-4-phenylpiperidin-1-yl){3-[(methylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.310415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0806285
• LogD (pH = 7.4): -1.1048602
• Log P: -1.0804591
• 摩尔折射率: 102.6322 cm^3
• 极化性: 39.409355 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 0.73
• LOG S: -4.58
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5