3-(cyclopropylmethyl)-1-{2-[4-(dimethylamino)phenyl]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 858280
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2ccc(N(C)C)cc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H28N2O3/c1-21(2)17-8-6-15(7-9-17)12-18(23)22-11-3-10-20(14-22,19(24)25)13-16-4-5-16/h6-9,16H,3-5,10-14H2,1-2H3,(H,24,25)
• InChIKey: CXLZFXZZRUTMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-{2-[4-(dimethylamino)phenyl]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-{2-[4-(dimethylamino)phenyl]acetyl}piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{[4-(dimethylamino)phenyl]acetyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.341162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7163745
• LogD (pH = 7.4): 0.040737513
• Log P: 1.9865874
• 摩尔折射率: 98.0871 cm^3
• 极化性: 37.512863 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6