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

• ChemBase编号: 628394
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(cc2c(cc1C)OCO2)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C20H24N2O3/c1-14-10-18-19(25-13-24-18)11-16(14)12-22-8-5-15(6-9-22)20(23)17-4-2-3-7-21-17/h2-4,7,10-11,15,20,23H,5-6,8-9,12-13H2,1H3
• InChIKey: PYGBRGURSSEBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(6-methyl-1,3-benzodioxol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01609488
• LogD (pH = 7.4): 1.7877561
• Log P: 2.6301866
• 摩尔折射率: 95.6299 cm^3
• 极化性: 37.55034 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.15
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4