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

• ChemBase编号: 368266
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)COc1ccccc1
• Canonical SMILES: CCN(C(=O)COc1ccccc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-2-27(24(28)19-29-23-11-4-3-5-12-23)18-21-9-7-14-26(17-21)15-13-20-8-6-10-22(25)16-20/h3-6,8,10-12,16,21H,2,7,9,13-15,17-19H2,1H3
• InChIKey: LHIGYUMHHTWQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586262
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0011855
• LogD (pH = 7.4): 2.7257917
• Log P: 3.9755752
• 摩尔折射率: 114.7243 cm^3
• 极化性: 44.27614 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8