N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 328587
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(CC1)NCCc1c[nH]nc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1c[nH]nc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H32FN5O/c27-23-3-1-2-20(16-23)8-13-29-26(33)17-21-4-6-25(7-5-21)32-14-10-24(11-15-32)28-12-9-22-18-30-31-19-22/h1-7,16,18-19,24,28H,8-15,17H2,(H,29,33)(H,30,31)
• InChIKey: LFDHJBBSFGYBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.025121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.024056066
• LogD (pH = 7.4): 0.7448486
• Log P: 3.252684
• 摩尔折射率: 131.3085 cm^3
• 极化性: 49.29616 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -5.82
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 10