{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 692587
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C17H26N2O2/c1-18-6-7-19(11-16(18)12-20)10-15-8-13-4-3-5-14(13)9-17(15)21-2/h8-9,16,20H,3-7,10-12H2,1-2H3
• InChIKey: CEBLAKLSOSYIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50669163
• LogD (pH = 7.4): 1.2600665
• Log P: 1.9814415
• 摩尔折射率: 85.9577 cm^3
• 极化性: 33.318226 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4