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

• ChemBase编号: 544420
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCOCC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25NO4/c23-20(24)21(9-11-22(12-10-21)18-7-13-25-14-8-18)26-19-6-5-16-3-1-2-4-17(16)15-19/h1-6,15,18H,7-14H2,(H,23,24)
• InChIKey: OJTJNQFYWWKFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5162473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23497458
• LogD (pH = 7.4): -0.23468708
• Log P: -0.23252828
• 摩尔折射率: 99.0224 cm^3
• 极化性: 40.03393 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 5.06
• LOG S: -8.18
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4