N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 457909
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(NC(c1ccc(cc1)F)CO)CC1CCN(CC1)CCC
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)CC1CCN(CC1)CCC
• InChI: InChI=1S/C18H27FN2O2/c1-2-9-21-10-7-14(8-11-21)12-18(23)20-17(13-22)15-3-5-16(19)6-4-15/h3-6,14,17,22H,2,7-13H2,1H3,(H,20,23)
• InChIKey: XZXHPBYSNVPKJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.081448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3557417
• LogD (pH = 7.4): 0.04235438
• Log P: 1.9847856
• 摩尔折射率: 89.7281 cm^3
• 极化性: 34.707813 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.12
• LOG S: -3.36
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7