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

• ChemBase编号: 653883
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(24(28)17-20-6-5-8-22(16-20)29-2)18-19-10-13-27(14-11-19)15-12-21-7-3-4-9-23(21)25/h3-9,16,19H,10-15,17-18H2,1-2H3
• InChIKey: RQOYUZICJJCCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82438
• LogD (pH = 7.4): 2.5670803
• Log P: 3.7369754
• 摩尔折射率: 115.2975 cm^3
• 极化性: 44.274128 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7