N-cyclopentyl-4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 569624
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)CCNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H32FN3O/c26-21-5-3-4-19(18-21)12-15-27-22-13-16-29(17-14-22)24-10-8-20(9-11-24)25(30)28-23-6-1-2-7-23/h3-5,8-11,18,22-23,27H,1-2,6-7,12-17H2,(H,28,30)
• InChIKey: QEOPLFQXRRMEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[2-(3-fluorophenyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0876361
• LogD (pH = 7.4): 1.7469103
• Log P: 4.309902
• 摩尔折射率: 120.6153 cm^3
• 极化性: 45.632187 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: 4.29
• LOG S: -6.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7