3-[({1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 441410
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(C(=O)N2CCC(CC2)OCc2cnccc2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H26N2O2/c1-17-4-6-19(7-5-17)22(10-11-22)21(25)24-13-8-20(9-14-24)26-16-18-3-2-12-23-15-18/h2-7,12,15,20H,8-11,13-14,16H2,1H3
• InChIKey: GUNHDEALMAZRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-{[(1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8079374
• LogD (pH = 7.4): 2.8672612
• Log P: 2.8680866
• 摩尔折射率: 102.2269 cm^3
• 极化性: 39.64182 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.94
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5