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

• ChemBase编号: 414353
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(F)ccc2)C)CC1
• Canonical SMILES: CN(Cc1cccc(c1)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H27FN2O/c1-16-6-7-20(24-16)15-23-10-8-17(9-11-23)13-22(2)14-18-4-3-5-19(21)12-18/h3-7,12,17H,8-11,13-15H2,1-2H3
• InChIKey: UCLDRNUQURWYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluorophenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(3-fluorophenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3-fluorobenzyl)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): -2.8426495
• LogD (pH = 7.4): 0.2261538
• Log P: 3.5290325
• 摩尔折射率: 97.2394 cm^3
• 极化性: 37.09329 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: 4.26
• LOG S: -3.1
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6