methyl (2S)-2-[(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)amino]-3-methylbutanoate

• ChemBase编号: 359879
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(N[C@H](C(=O)OC)C(C)C)CC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O3/c1-17(2)24(25(31)32-3)28-21-11-13-29(14-12-21)22-9-7-20(8-10-22)27-23(30)16-18-5-4-6-19(26)15-18/h4-10,15,17,21,24,28H,11-14,16H2,1-3H3,(H,27,30)/t24-/m0/s1
• InChIKey: QERFWNYORIPBQI-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)amino]-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-[(1-{4-[2-(3-fluorophenyl)acetamido]phenyl}piperidin-4-yl)amino]-3-methylbutanoate
• 别名: methyl N-[1-(4-{[(3-fluorophenyl)acetyl]amino}phenyl)-4-piperidinyl]-L-valinate

理论计算性质

JChem

• Acid pKa: 15.492906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.545157
• LogD (pH = 7.4): 3.8851175
• Log P: 4.019937
• 摩尔折射率: 124.7875 cm^3
• 极化性: 47.417015 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7