[4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1-methylpiperazin-2-yl]methanol

• ChemBase编号: 794231
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCCn2cncc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C19H28N4O2/c1-21-10-11-23(14-18(21)15-24)13-17-3-5-19(6-4-17)25-12-2-8-22-9-7-20-16-22/h3-7,9,16,18,24H,2,8,10-15H2,1H3
• InChIKey: CCRICCLZECCWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1-methylpiperazin-2-yl]methanol
• IUPAC传统名: [4-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-1-methylpiperazin-2-yl]methanol
• 别名: (4-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-1-methylpiperazin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2036612
• LogD (pH = 7.4): 0.034898903
• Log P: 0.9406426
• 摩尔折射率: 99.8824 cm^3
• 极化性: 38.68803 Å^3
• 极化表面积: 53.76 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: 0.73
• LOG S: -1.33
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8