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

• ChemBase编号: 640999
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H28N2O4/c1-23-17-10-19-18(24-13-25-19)9-14(17)11-20-7-4-15(5-8-20)21-6-2-3-16(22)12-21/h9-10,15-16,22H,2-8,11-13H2,1H3
• InChIKey: YLZDWLGTJIFESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.846605
• LogD (pH = 7.4): -1.2273704
• Log P: 1.1824734
• 摩尔折射率: 95.7854 cm^3
• 极化性: 37.78366 Å^3
• 极化表面积: 54.4 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: 1.49
• LOG S: -2.0
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 4