1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 405805
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N#CC1(CCN(Cc2cc(OCC(CN3CCN(CC3)CC)O)ccc2)CC1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC(CC1)(C)C#N)O
• InChI: InChI=1S/C23H36N4O2/c1-3-25-11-13-27(14-12-25)17-21(28)18-29-22-6-4-5-20(15-22)16-26-9-7-23(2,19-24)8-10-26/h4-6,15,21,28H,3,7-14,16-18H2,1-2H3
• InChIKey: DBCMFBQSJWQPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1073148
• LogD (pH = 7.4): 0.41741672
• Log P: 2.0362823
• 摩尔折射率: 117.7064 cm^3
• 极化性: 45.895 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8