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

• ChemBase编号: 448900
• 分子式: C25H32FN3O3S
• 平均质量: 473.6032832
• 单一同位素质量: 473.21484112
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(NC(C(=O)OC)CCSC)CC1
• Canonical SMILES: CSCCC(C(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O3S/c1-32-25(31)23(12-15-33-2)27-21-10-13-29(14-11-21)22-8-6-20(7-9-22)28-24(30)17-18-4-3-5-19(26)16-18/h3-9,16,21,23,27H,10-15,17H2,1-2H3,(H,28,30)
• InChIKey: NDPMQQMHHQPRIS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5952187
• LogD (pH = 7.4): 3.7117448
• Log P: 3.78387
• 摩尔折射率: 132.8806 cm^3
• 极化性: 50.48051 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9