1-[(5-ethylpyridin-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 459944
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C24H26N2O3/c1-2-18-7-9-21(25-16-18)17-26-13-11-24(12-14-26,23(27)28)29-22-10-8-19-5-3-4-6-20(19)15-22/h3-10,15-16H,2,11-14,17H2,1H3,(H,27,28)
• InChIKey: AQBQGCSDIGMVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3356135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3856236
• LogD (pH = 7.4): 1.1211327
• Log P: 1.3842337
• 摩尔折射率: 112.1226 cm^3
• 极化性: 45.02301 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6