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

• ChemBase编号: 525917
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H21N3O4/c23-19(26)18-6-3-11-24-20(18)25-12-9-22(10-13-25,21(27)28)29-17-8-7-15-4-1-2-5-16(15)14-17/h1-8,11,14H,9-10,12-13H2,(H2,23,26)(H,27,28)
• InChIKey: QAPBBQNCQVIBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5726407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.81471497
• LogD (pH = 7.4): -0.6039294
• Log P: 1.2610968
• 摩尔折射率: 108.2804 cm^3
• 极化性: 42.00452 Å^3
• 极化表面积: 105.75 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: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.24
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5