1-cyclopropanecarbonyl-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 711857
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c23-19-3-1-2-4-20(19)28-18-9-7-17(8-10-18)24-21(26)15-11-13-25(14-12-15)22(27)16-5-6-16/h1-4,7-10,15-16H,5-6,11-14H2,(H,24,26)
• InChIKey: OWSHQYSSMURDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3472614
• LogD (pH = 7.4): 3.3472617
• Log P: 3.3472617
• 摩尔折射率: 104.7749 cm^3
• 极化性: 39.691708 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: 3.52
• LOG S: -4.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5