N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 754132
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C18H27FN2O2/c1-3-8-21-9-6-14(7-10-21)11-18(23)20-13(2)15-4-5-17(22)16(19)12-15/h4-5,12-14,22H,3,6-11H2,1-2H3,(H,20,23)
• InChIKey: KZHDWDVHNHAUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.349522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5592162
• LogD (pH = 7.4): 0.89446604
• Log P: 1.6801695
• 摩尔折射率: 90.1653 cm^3
• 极化性: 34.692802 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6