2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 606894
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O3/c1-2-8-21-17(4-1)15-25-18-5-3-9-22(14-18)13-16-6-7-19-20(12-16)24-11-10-23-19/h1-2,4,6-8,12,18H,3,5,9-11,13-15H2
• InChIKey: GITKBMAPRDSQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 极化性: 37.703445 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09792324
• LogD (pH = 7.4): 1.8454608
• Log P: 2.4346368
• 摩尔折射率: 95.7463 cm^3

Provided by Chembridge

• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.2