1-(5-chloropyridin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 666046
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C1(C(=O)O)(CN(c2ncc(cc2)Cl)CCC1)CCOc1ccccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCCC(C1)(CCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O3/c20-15-7-8-17(21-13-15)22-11-4-9-19(14-22,18(23)24)10-12-25-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14H2,(H,23,24)
• InChIKey: UFRIBLNOAOLJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(5-chloropyridin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9147105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7470374
• LogD (pH = 7.4): 1.0930511
• Log P: 3.4208543
• 摩尔折射率: 96.9665 cm^3
• 极化性: 37.247704 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6