1-[2-(dimethylamino)benzoyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 407078
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccccc1N(C)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-4-17(16(21)22)10-7-11-19(12-17)15(20)13-8-5-6-9-14(13)18(2)3/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,21,22)
• InChIKey: LHYYBBWTMDQBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)benzoyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)benzoyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[2-(dimethylamino)benzoyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.448389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5085835
• LogD (pH = 7.4): -0.25176293
• Log P: 2.6088831
• 摩尔折射率: 86.6883 cm^3
• 极化性: 32.509888 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4