N-[4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 402416
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCc2ccc(F)cc2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O/c26-21-7-5-19(6-8-21)13-16-27-22-14-17-29(18-15-22)24-11-9-23(10-12-24)28-25(30)20-3-1-2-4-20/h5-12,20,22,27H,1-4,13-18H2,(H,28,30)
• InChIKey: IWLMVGHBXPIASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2-(4-fluorophenyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5576633
• LogD (pH = 7.4): 2.182095
• Log P: 4.787528
• 摩尔折射率: 121.6912 cm^3
• 极化性: 45.838943 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.39
• LOG S: -6.38
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7