1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

• ChemBase编号: 692107
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCOc2ccccc2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(CCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O3/c21-15-16-5-4-11-22-18(16)23-12-8-20(9-13-23,19(24)25)10-14-26-17-6-2-1-3-7-17/h1-7,11H,8-10,12-14H2,(H,24,25)
• InChIKey: BWYXUKVGKPQLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• 别名: 1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5273066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2237755
• LogD (pH = 7.4): -0.11030543
• Log P: 2.9284253
• 摩尔折射率: 98.0373 cm^3
• 极化性: 37.197697 Å^3
• 极化表面积: 86.45 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: 2.92
• LOG S: -4.13
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 6