N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(furan-2-yl)-N-methylbenzamide

• ChemBase编号: 366771
• 分子式: C26H29FN2O2
• 平均质量: 420.5190632
• 单一同位素质量: 420.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1cc(c2occc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C26H29FN2O2/c1-28(26(30)23-5-2-4-22(18-23)25-6-3-17-31-25)19-21-12-15-29(16-13-21)14-11-20-7-9-24(27)10-8-20/h2-10,17-18,21H,11-16,19H2,1H3
• InChIKey: WKQISXUETIQMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(furan-2-yl)-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(furan-2-yl)-N-methylbenzamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-3-(2-furyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4494693
• LogD (pH = 7.4): 3.0675738
• Log P: 4.6219535
• 摩尔折射率: 122.31 cm^3
• 极化性: 47.520054 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.62
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7