methyl (2S)-2-({1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}amino)-3-phenylpropanoate

• ChemBase编号: 391839
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N[C@H](C(=O)OC)Cc3ccccc3)CC2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C30H35N3O3/c1-21-9-14-27(22(2)19-21)29(34)32-24-10-12-26(13-11-24)33-17-15-25(16-18-33)31-28(30(35)36-3)20-23-7-5-4-6-8-23/h4-14,19,25,28,31H,15-18,20H2,1-3H3,(H,32,34)/t28-/m0/s1
• InChIKey: IRZHEEMMHBDEAS-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}amino)-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-({1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}amino)-3-phenylpropanoate
• 别名: methyl N-(1-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7241945
• LogD (pH = 7.4): 5.6499085
• Log P: 5.6927433
• 摩尔折射率: 146.2255 cm^3
• 极化性: 55.346497 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8