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

• ChemBase编号: 453754
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C(=O)(Cc1nc[nH]c1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cc1c[nH]cn1)C
• InChI: InChI=1S/C20H27FN4O/c1-24(20(26)12-19-13-22-15-23-19)14-17-6-9-25(10-7-17)8-5-16-3-2-4-18(21)11-16/h2-4,11,13,15,17H,5-10,12,14H2,1H3,(H,22,23)
• InChIKey: BVLZNKHOBWMIQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.483969
• LogD (pH = 7.4): 0.9344055
• Log P: 2.1620271
• 摩尔折射率: 101.4171 cm^3
• 极化性: 38.57769 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7