2-(1-ethylpiperidin-4-yl)-N-[1-(4-fluorophenyl)propyl]acetamide

• ChemBase编号: 697072
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: C(=O)(NC(c1ccc(cc1)F)CC)CC1CCN(CC1)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C18H27FN2O/c1-3-17(15-5-7-16(19)8-6-15)20-18(22)13-14-9-11-21(4-2)12-10-14/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,20,22)
• InChIKey: FZBKCLGWMYVIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-fluorophenyl)propyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-fluorophenyl)propyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(4-fluorophenyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.122806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19271213
• LogD (pH = 7.4): 1.3775432
• Log P: 3.0316954
• 摩尔折射率: 88.1844 cm^3
• 极化性: 34.07773 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6