2-(4-benzylpiperidin-1-yl)-2-[4-(dimethylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 393587
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(c1ccc(C(N2CCC(Cc3ccccc3)CC2)C(=O)O)cc1)N(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(=O)N(C)C)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24(2)22(26)20-10-8-19(9-11-20)21(23(27)28)25-14-12-18(13-15-25)16-17-6-4-3-5-7-17/h3-11,18,21H,12-16H2,1-2H3,(H,27,28)
• InChIKey: FQIBVHRVXHZHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzylpiperidin-1-yl)-2-[4-(dimethylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: (4-benzylpiperidin-1-yl)[4-(dimethylcarbamoyl)phenyl]acetic acid
• 别名: (4-benzylpiperidin-1-yl){4-[(dimethylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4390815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88819814
• LogD (pH = 7.4): 0.8856887
• Log P: 0.88815254
• 摩尔折射率: 110.689 cm^3
• 极化性: 42.394516 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6