1-(3-methylbut-2-en-1-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 592501
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H25NO3/c1-16(2)9-12-22-13-10-21(11-14-22,20(23)24)25-19-8-7-17-5-3-4-6-18(17)15-19/h3-9,15H,10-14H2,1-2H3,(H,23,24)
• InChIKey: LIMBHBJHQBSAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbut-2-en-1-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylbut-2-en-1-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-methyl-2-buten-1-yl)-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6888952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1670566
• LogD (pH = 7.4): 1.1514608
• Log P: 1.1702294
• 摩尔折射率: 99.6651 cm^3
• 极化性: 39.85764 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -8.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5