(1-benzofuran-2-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 597103
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(oc2c(c1)cccc2)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1cc2c(o1)cccc2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-7-8-20(25-17)16-24-11-9-18(10-12-24)14-23(2)15-21-13-19-5-3-4-6-22(19)26-21/h3-8,13,18H,9-12,14-16H2,1-2H3
• InChIKey: OXYZHAXVXGJZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.9711885
• LogD (pH = 7.4): -0.111885116
• Log P: 3.465455
• 摩尔折射率: 105.7416 cm^3
• 极化性: 41.860607 Å^3
• 极化表面积: 32.76 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: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.29
• 极化表面积: 32.76 Å^2
• 可自由旋转的化学键: 6