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

• ChemBase编号: 329173
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)COc1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C25H31FN2O3/c1-19(29)22-6-8-24(9-7-22)31-18-25(30)27(2)17-21-11-14-28(15-12-21)13-10-20-4-3-5-23(26)16-20/h3-9,16,21H,10-15,17-18H2,1-2H3
• InChIKey: KHFHQEJPSUYBDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.105404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20567638
• LogD (pH = 7.4): 1.9440261
• Log P: 3.1348581
• 摩尔折射率: 120.4773 cm^3
• 极化性: 46.172802 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: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9