3-(cyclopropylmethyl)-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 650416
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)O)(CN(Cc2nc3c(OC)cccc3cc2)CCC1)CC1CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-26-18-5-2-4-16-8-9-17(22-19(16)18)13-23-11-3-10-21(14-23,20(24)25)12-15-6-7-15/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3,(H,24,25)
• InChIKey: MQPNSZRRHAELEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.29462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7639643
• LogD (pH = 7.4): 0.7475361
• Log P: 0.7649675
• 摩尔折射率: 99.1403 cm^3
• 极化性: 40.30196 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.33
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6