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

• ChemBase编号: 833798
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O2/c1-25(23(27)20-7-5-8-21(16-20)28-2)17-18-10-13-26(14-11-18)15-12-19-6-3-4-9-22(19)24/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: XINAJFJUHCYLMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84421456
• LogD (pH = 7.4): 2.586915
• Log P: 3.7568102
• 摩尔折射率: 111.2461 cm^3
• 极化性: 42.216927 Å^3
• 极化表面积: 32.78 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: 3.57
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6