N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 415243
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C1(CC1)(C(=O)NCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O/c24-21-8-6-20(7-9-21)23(12-13-23)22(27)25-16-18-10-14-26(15-11-18)17-19-4-2-1-3-5-19/h1-9,18H,10-17H2,(H,25,27)
• InChIKey: HGIYWLWZXYRHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.099193
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.76948917
• LogD (pH = 7.4): 2.3133874
• Log P: 4.0175843
• 摩尔折射率: 106.4559 cm^3
• 极化性: 41.102264 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6