2-{4-[({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 777567
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C24H32N2O2/c27-14-15-28-23-10-8-20(9-11-23)18-25-19-24(26-12-4-1-5-13-26)16-21-6-2-3-7-22(21)17-24/h2-3,6-11,25,27H,1,4-5,12-19H2
• InChIKey: XTVWPBCIJCSFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl}amino)methyl]phenoxy}ethanol
• 别名: 2-{4-[({[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20564587
• LogD (pH = 7.4): 1.158929
• Log P: 3.5893905
• 摩尔折射率: 114.4596 cm^3
• 极化性: 44.77908 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 4.02
• LOG S: -3.62
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8