4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,4-difluorophenyl)methyl]benzamide

• ChemBase编号: 589648
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc(c(cc2)F)F)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O3/c24-20-8-1-15(13-21(20)25)14-26-22(28)16-4-6-18(7-5-16)30-19-9-11-27(12-10-19)23(29)17-2-3-17/h1,4-8,13,17,19H,2-3,9-12,14H2,(H,26,28)
• InChIKey: HHEOQYHRYIPKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,4-difluorophenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,4-difluorophenyl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(3,4-difluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.012585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9332643
• LogD (pH = 7.4): 2.9332645
• Log P: 2.9332645
• 摩尔折射率: 108.6632 cm^3
• 极化性: 40.98409 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: 2.26
• LOG S: -6.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6