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

• ChemBase编号: 410780
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc(F)ccc2)cc1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H25FN2O3/c24-19-3-1-2-16(14-19)15-25-22(27)17-6-8-20(9-7-17)29-21-10-12-26(13-11-21)23(28)18-4-5-18/h1-3,6-9,14,18,21H,4-5,10-13,15H2,(H,25,27)
• InChIKey: FAMCSUFVWHQMEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7905622
• LogD (pH = 7.4): 2.7905626
• Log P: 2.7905626
• 摩尔折射率: 108.4468 cm^3
• 极化性: 41.268143 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: 2.19
• LOG S: -5.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6