4-methyl-1-({4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 352649
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)COc2ccc(CN3CCC(C#N)(CC3)C)cc2)CCC(CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-18-7-11-25(12-8-18)21(26)16-27-20-5-3-19(4-6-20)15-24-13-9-22(2,17-23)10-14-24/h3-6,18H,7-16H2,1-2H3
• InChIKey: SSAFSXCTOVXMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-({4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-({4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}methyl)piperidine-4-carbonitrile
• 别名: 4-methyl-1-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26818925
• LogD (pH = 7.4): 2.0278566
• Log P: 2.6998231
• 摩尔折射率: 107.3169 cm^3
• 极化性: 41.584602 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.27
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5