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

• ChemBase编号: 610392
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22-15-19-7-5-6-18(19)14-20(22)16-25-12-9-17(10-13-25)23(26)21-8-3-4-11-24-21/h3-4,8,11,14-15,17,23,26H,2,5-7,9-10,12-13,16H2,1H3
• InChIKey: GJSJUPMAZZOJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0952942
• LogD (pH = 7.4): 2.8981593
• Log P: 3.700354
• 摩尔折射率: 108.9148 cm^3
• 极化性: 42.333523 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.41
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6