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

• ChemBase编号: 471980
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c2OCOc2ccc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1cccc2c1OCO2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-6-7-19(26-16)14-23-10-8-17(9-11-23)12-22(2)13-18-4-3-5-20-21(18)25-15-24-20/h3-7,17H,8-15H2,1-2H3
• InChIKey: MXUACPWFSQZCDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1035426
• LogD (pH = 7.4): 0.2695163
• Log P: 3.009564
• 摩尔折射率: 102.7899 cm^3
• 极化性: 39.906857 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.06
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6