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

• ChemBase编号: 341113
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N[C@H](C(=O)OC)C(C)C)CC2)cc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H35N3O3/c1-17(2)24(26(31)32-5)27-21-12-14-29(15-13-21)22-9-7-20(8-10-22)28-25(30)23-11-6-18(3)16-19(23)4/h6-11,16-17,21,24,27H,12-15H2,1-5H3,(H,28,30)/t24-/m0/s1
• InChIKey: XIMKRJPSUHWWQC-DEOSSOPVSA-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-methylbutanoate
• IUPAC传统名: methyl (2S)-2-({1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}amino)-3-methylbutanoate
• 别名: methyl N-(1-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-4-piperidinyl)-L-valinate

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): 3.4495814
• LogD (pH = 7.4): 4.789116
• Log P: 4.923912
• 摩尔折射率: 130.6021 cm^3
• 极化性: 49.4256 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6