1-({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 471878
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N#CC1(CCN(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H34N4O2/c1-22(18-23)7-9-25(10-8-22)15-19-3-5-21(6-4-19)28-17-20(27)16-26-13-11-24(2)12-14-26/h3-6,20,27H,7-17H2,1-2H3
• InChIKey: MWECURSVWKTNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-{4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]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): -3.3554888
• LogD (pH = 7.4): 0.17885801
• Log P: 1.6794742
• 摩尔折射率: 112.9578 cm^3
• 极化性: 44.051823 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.18
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7