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

• ChemBase编号: 367729
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H31FN2O3/c1-19(29)21-9-11-23(12-10-21)31-18-25(30)27(2)16-20-6-5-14-28(17-20)15-13-22-7-3-4-8-24(22)26/h3-4,7-12,20H,5-6,13-18H2,1-2H3
• InChIKey: XJFVIMYZMBHSND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.105274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18735918
• LogD (pH = 7.4): 1.9068618
• Log P: 3.1764147
• 摩尔折射率: 120.3785 cm^3
• 极化性: 46.174156 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9