N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 418030
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(CCC(CC(=O)NCC(c2cc(F)ccc2)O)CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C18H27FN2O2/c1-2-8-21-9-6-14(7-10-21)11-18(23)20-13-17(22)15-4-3-5-16(19)12-15/h3-5,12,14,17,22H,2,6-11,13H2,1H3,(H,20,23)
• InChIKey: CUWVHMLQFZJTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.950803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3557436
• LogD (pH = 7.4): 0.042349678
• Log P: 1.9847856
• 摩尔折射率: 89.7281 cm^3
• 极化性: 34.70627 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: 2.18
• LOG S: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7