1-[(3-cyanophenyl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 540090
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C20H21N3O3/c1-15-5-6-18(13-22-15)26-20(19(24)25)7-9-23(10-8-20)14-17-4-2-3-16(11-17)12-21/h2-6,11,13H,7-10,14H2,1H3,(H,24,25)
• InChIKey: YXMDEFIZDTXSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyanophenyl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-cyanophenyl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(3-cyanobenzyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6566596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8257573
• LogD (pH = 7.4): -0.75242686
• Log P: -0.7142972
• 摩尔折射率: 96.8655 cm^3
• 极化性: 37.496407 Å^3
• 极化表面积: 86.45 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.02
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 5