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

• ChemBase编号: 493361
• 分子式: C26H29FN2O2
• 平均质量: 420.5190632
• 单一同位素质量: 420.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1ccc(c2occc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C26H29FN2O2/c1-28(26(30)23-10-8-22(9-11-23)25-7-4-18-31-25)19-20-12-15-29(16-13-20)17-14-21-5-2-3-6-24(21)27/h2-11,18,20H,12-17,19H2,1H3
• InChIKey: AWFWGPKWOALFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-(furan-2-yl)-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-(furan-2-yl)-N-methylbenzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-4-(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): 1.7093579
• LogD (pH = 7.4): 3.4520583
• Log P: 4.6219535
• 摩尔折射率: 122.31 cm^3
• 极化性: 47.52206 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: -5.54
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7