1-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 845926
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(Cc2c(OCC(CN(C3CCCCC3)C)O)cccc2)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H35N3O2/c1-25(21-8-3-2-4-9-21)17-22(27)18-28-23-10-6-5-7-20(23)16-26-13-11-19(15-24)12-14-26/h5-7,10,19,21-22,27H,2-4,8-9,11-14,16-18H2,1H3
• InChIKey: WBWPETZOASWXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carbonitrile
• 别名: 1-(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3851776
• LogD (pH = 7.4): 0.36485928
• Log P: 3.0756109
• 摩尔折射率: 113.4209 cm^3
• 极化性: 44.36958 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.72
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8