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

• ChemBase编号: 474701
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H26F2N2O/c1-25(22(27)19-6-8-20(23)9-7-19)16-17-10-13-26(14-11-17)15-12-18-4-2-3-5-21(18)24/h2-9,17H,10-16H2,1H3
• InChIKey: LOIPVPXNNPCHSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1445878
• LogD (pH = 7.4): 2.8872883
• Log P: 4.0571833
• 摩尔折射率: 104.9993 cm^3
• 极化性: 39.36237 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6