1-(phenylcarbamoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 693165
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-20(27)22(29-18-8-9-19-16(15-18)5-4-12-23-19)10-13-25(14-11-22)21(28)24-17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14H2,(H,24,28)(H,26,27)
• InChIKey: NZNCISREVPMUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(phenylcarbamoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(phenylcarbamoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(anilinocarbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5039957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9678225
• LogD (pH = 7.4): -0.47461495
• Log P: 1.7222977
• 摩尔折射率: 107.421 cm^3
• 极化性: 42.213425 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 2.04
• LOG S: -3.79
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4