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

• ChemBase编号: 372761
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2oc(cc2)COC)C)CC1
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H30N2O3/c1-16-4-5-19(24-16)14-22-10-8-17(9-11-22)12-21(2)13-18-6-7-20(25-18)15-23-3/h4-7,17H,8-15H2,1-3H3
• InChIKey: ZNCOIZFHHVPJMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9814656
• LogD (pH = 7.4): -0.6909688
• Log P: 2.242355
• 摩尔折射率: 100.8585 cm^3
• 极化性: 38.67818 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.59
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7