1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 677252
• 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(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C23H30N2O2/c1-3-27-21-14-19-6-4-5-18(19)13-20(21)16-25-11-9-23(26,10-12-25)22-8-7-17(2)15-24-22/h7-8,13-15,26H,3-6,9-12,16H2,1-2H3
• InChIKey: BZORQCKVPVYKRA-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]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3043652
• LogD (pH = 7.4): 3.0761456
• Log P: 3.7693655
• 摩尔折射率: 109.4325 cm^3
• 极化性: 42.255093 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 2.77
• LOG S: -3.23
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5