3-ethyl-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidine-3-carboxylic acid

• ChemBase编号: 420128
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)O)(CN(Cc2ccc(cc2)OCCn2cncc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(cc1)OCCn1ccnc1)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-2-20(19(24)25)8-3-10-23(15-20)14-17-4-6-18(7-5-17)26-13-12-22-11-9-21-16-22/h4-7,9,11,16H,2-3,8,10,12-15H2,1H3,(H,24,25)
• InChIKey: VAQGLPWVXBQPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4320686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3612348
• LogD (pH = 7.4): 0.14334942
• Log P: 0.18616575
• 摩尔折射率: 100.3343 cm^3
• 极化性: 38.896954 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.93
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8