3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,4-difluorophenyl)methyl]benzamide

• ChemBase编号: 783544
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3c(cc(cc3)F)F)ccc2)CC1)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H24F2N2O3/c24-18-7-6-17(21(25)13-18)14-26-22(28)16-2-1-3-20(12-16)30-19-8-10-27(11-9-19)23(29)15-4-5-15/h1-3,6-7,12-13,15,19H,4-5,8-11,14H2,(H,26,28)
• InChIKey: ZPLLQHPBNMRSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,4-difluorophenyl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,4-difluorophenyl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2,4-difluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.473998
• 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: 40.98664 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: 2.33
• LOG S: -5.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6