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

• ChemBase编号: 517489
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)COc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)COc1ccccc1)C
• InChI: InChI=1S/C23H29FN2O2/c1-25(23(27)18-28-22-5-3-2-4-6-22)17-20-12-15-26(16-13-20)14-11-19-7-9-21(24)10-8-19/h2-10,20H,11-18H2,1H3
• InChIKey: ARMOUGGRQCLZIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.615318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4047266
• LogD (pH = 7.4): 2.0228307
• Log P: 3.5772104
• 摩尔折射率: 110.0745 cm^3
• 极化性: 42.43417 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: 4.0
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8