4-(naphthalen-2-yloxy)-1-(piperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 370006
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC1)C1CCNCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCNCC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H26N2O3/c24-20(25)21(9-13-23(14-10-21)18-7-11-22-12-8-18)26-19-6-5-16-3-1-2-4-17(16)15-19/h1-6,15,18,22H,7-14H2,(H,24,25)
• InChIKey: MTRLZDPDVLCYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(piperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(piperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.527261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5223405
• LogD (pH = 7.4): -0.81408477
• Log P: -0.37177646
• 摩尔折射率: 100.7033 cm^3
• 极化性: 40.88114 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.77
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4