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

• ChemBase编号: 779057
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2ccc(OC(F)F)cc2)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)OC(F)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H28F2N2O2/c1-16-3-6-20(26-16)15-25-11-9-18(10-12-25)14-24(2)13-17-4-7-19(8-5-17)27-21(22)23/h3-8,18,21H,9-15H2,1-2H3
• InChIKey: YMKDUEVJNPLIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[4-(difluoromethoxy)phenyl]-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): -2.2675369
• LogD (pH = 7.4): 0.64833796
• Log P: 4.1554174
• 摩尔折射率: 103.4951 cm^3
• 极化性: 39.362328 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.12
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7