[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 554682
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)Cc2ccc(o2)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H30N2O4/c1-16-4-5-19(28-16)14-24-8-6-17(7-9-24)12-23(2)13-18-10-20(25-3)22-21(11-18)26-15-27-22/h4-5,10-11,17H,6-9,12-15H2,1-3H3
• InChIKey: NUBVSMHAKMZUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.45189
• LogD (pH = 7.4): -0.25661728
• Log P: 2.8518927
• 摩尔折射率: 109.2531 cm^3
• 极化性: 42.427643 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -1.72
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 6