1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 427282
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H22N2O4/c1-23-16-10-18-17(24-13-25-18)9-14(16)12-21-7-4-19(22,5-8-21)15-3-2-6-20-11-15/h2-3,6,9-11,22H,4-5,7-8,12-13H2,1H3
• InChIKey: FHABYKPJYSWMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77546644
• LogD (pH = 7.4): 0.83551496
• Log P: 1.1288338
• 摩尔折射率: 92.9004 cm^3
• 极化性: 36.46879 Å^3
• 极化表面积: 64.05 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.13
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 4