1-(3-carbamoylpyridin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 388192
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccc1C(=O)N)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H23N3O4/c22-18(25)17-5-2-10-23-19(17)24-11-8-21(9-12-24,20(26)27)28-16-7-6-14-3-1-4-15(14)13-16/h2,5-7,10,13H,1,3-4,8-9,11-12H2,(H2,22,25)(H,26,27)
• InChIKey: CUCUGMPJKHIURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5160587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8001243
• LogD (pH = 7.4): -0.60107595
• Log P: 1.25598
• 摩尔折射率: 104.7114 cm^3
• 极化性: 39.18427 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: 2.46
• LOG S: -4.08
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5