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

• ChemBase编号: 621330
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: c1(c(cc(cc1)F)F)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1ccc(cc1F)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26F2N2O/c1-15-3-6-19(25-15)14-24-9-7-16(8-10-24)12-23(2)13-17-4-5-18(21)11-20(17)22/h3-6,11,16H,7-10,12-14H2,1-2H3
• InChIKey: XBZLUAMMYLCJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(2,4-difluorophenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (2,4-difluorobenzyl)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): -2.1941795
• LogD (pH = 7.4): 1.2645689
• Log P: 3.6717343
• 摩尔折射率: 97.4558 cm^3
• 极化性: 36.759987 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.16
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6