4-(naphthalen-2-yloxy)-1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase编号: 840927
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C20H24N2O4/c1-14(2)21-19(25)22-11-9-20(10-12-22,18(23)24)26-17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13-14H,9-12H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: HEODUDHMHCYCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(isopropylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(isopropylamino)carbonyl]-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.01094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92940944
• LogD (pH = 7.4): -0.72436863
• Log P: 2.4283957
• 摩尔折射率: 97.5589 cm^3
• 极化性: 39.043137 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.84
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4