2-[({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 854601
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-23-18-11-20-19(25-14-26-20)10-15(18)12-22-8-5-17(6-9-22)24-13-16-4-2-3-7-21-16/h2-4,7,10-11,17H,5-6,8-9,12-14H2,1H3
• InChIKey: JOPNQPZLPPUTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 极化性: 38.381397 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18299456
• LogD (pH = 7.4): 1.5043885
• Log P: 1.9296634
• 摩尔折射率: 97.2398 cm^3

Provided by Chembridge

• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.43