N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 328598
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-24-12-5-8-20(24)21(27)22(28)25(2)16-17-9-13-26(14-10-17)15-11-18-6-3-4-7-19(18)23/h3-8,12,17H,9-11,13-16H2,1-2H3
• InChIKey: JNXCSNICJTYPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6832728
• LogD (pH = 7.4): 2.422447
• Log P: 2.9977014
• 摩尔折射率: 109.2574 cm^3
• 极化性: 41.29076 Å^3
• 极化表面积: 45.55 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: 2.09
• LOG S: -3.79
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7