4-{2-[(1-ethyl-3-methylpiperidin-3-yl)formamido]ethyl}benzoic acid

• ChemBase编号: 612934
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)NCCc2ccc(C(=O)O)cc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-3-20-12-4-10-18(2,13-20)17(23)19-11-9-14-5-7-15(8-6-14)16(21)22/h5-8H,3-4,9-13H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: KDZDIEVYGCAJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-ethyl-3-methylpiperidin-3-yl)formamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[(1-ethyl-3-methylpiperidin-3-yl)formamido]ethyl}benzoic acid
• 别名: 4-(2-{[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32399344
• LogD (pH = 7.4): -0.31270263
• Log P: -0.3119842
• 摩尔折射率: 90.8083 cm^3
• 极化性: 34.914 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.51
• LOG S: -3.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6