3-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol

• ChemBase编号: 779183
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC2(O)CNCCC2)CCC(COc2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC1(CCCNC1)CN1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H32N2O2/c24-21(9-2-10-22-15-21)16-23-11-7-17(8-12-23)14-25-20-6-5-18-3-1-4-19(18)13-20/h5-6,13,17,22,24H,1-4,7-12,14-16H2
• InChIKey: HNCSRCXDJPRNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol
• 别名: 3-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0454187
• LogD (pH = 7.4): -0.5990974
• Log P: 2.6454947
• 摩尔折射率: 101.789 cm^3
• 极化性: 39.96525 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -3.85
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5