2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(4-fluorophenyl)ethyl]benzamide

• ChemBase编号: 341534
• 分子式: C22H24ClFN2O3
• 平均质量: 418.8889632
• 单一同位素质量: 418.14594854
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN2O3/c1-15(27)26-12-9-19(10-13-26)29-21-7-4-17(23)14-20(21)22(28)25-11-8-16-2-5-18(24)6-3-16/h2-7,14,19H,8-13H2,1H3,(H,25,28)
• InChIKey: IVIFARGOHCYVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(4-fluorophenyl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(4-fluorophenyl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(4-fluorophenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.700425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9034722
• LogD (pH = 7.4): 2.9034722
• Log P: 2.9034724
• 摩尔折射率: 110.6074 cm^3
• 极化性: 42.05819 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.74
• LOG S: -5.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6