N-{4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2-fluorobenzamide

• ChemBase编号: 855493
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: n1[nH]c2c(c1CNC1CCN(c3ccc(NC(=O)c4c(F)cccc4)cc3)CC1)CCC2
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H28FN5O/c26-22-6-2-1-4-20(22)25(32)28-18-8-10-19(11-9-18)31-14-12-17(13-15-31)27-16-24-21-5-3-7-23(21)29-30-24/h1-2,4,6,8-11,17,27H,3,5,7,12-16H2,(H,28,32)(H,29,30)
• InChIKey: ZWMKAFGSQKMHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2-fluorobenzamide
• IUPAC传统名: N-{4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2-fluorobenzamide
• 别名: 2-fluoro-N-(4-{4-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.1616955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0514585
• LogD (pH = 7.4): 2.7390354
• Log P: 3.8415427
• 摩尔折射率: 127.0834 cm^3
• 极化性: 46.614494 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -6.02
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6