2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(3-fluoro-4-methylphenyl)methyl]benzamide

• ChemBase编号: 692244
• 分子式: C22H24ClFN2O3
• 平均质量: 418.8889632
• 单一同位素质量: 418.14594854
• SMILES: c1(C(=O)NCc2cc(c(cc2)C)F)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccc(c(c1)F)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H24ClFN2O3/c1-14-3-4-16(11-20(14)24)13-25-22(28)19-12-17(23)5-6-21(19)29-18-7-9-26(10-8-18)15(2)27/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,25,28)
• InChIKey: SFLYIRYVIHTYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(3-fluoro-4-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.664956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1282325
• LogD (pH = 7.4): 3.1282322
• Log P: 3.1282325
• 摩尔折射率: 110.8936 cm^3
• 极化性: 41.983402 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5