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

• ChemBase编号: 429377
• 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(OC)cccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(24(28)17-19-7-9-22(25)10-8-19)18-20-11-14-27(15-12-20)16-13-21-5-3-4-6-23(21)29-2/h3-10,20H,11-18H2,1-2H3
• InChIKey: YQXROCRSNFNENM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6251878
• LogD (pH = 7.4): 2.286248
• Log P: 3.7369754
• 摩尔折射率: 115.2975 cm^3
• 极化性: 44.27354 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: 3.8
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7