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

• ChemBase编号: 663073
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(24(28)16-21-7-3-4-8-23(21)29-2)17-20-6-5-14-27(18-20)15-13-19-9-11-22(25)12-10-19/h3-4,7-12,20H,5-6,13-18H2,1-2H3
• InChIKey: ZUMRIFIDJXRWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5683676
• LogD (pH = 7.4): 2.1529872
• Log P: 3.7785323
• 摩尔折射率: 115.1987 cm^3
• 极化性: 44.27254 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: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7