N-[4-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 587564
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N[C@H](C(=O)N)Cc3ccccc3)CC2)cc1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H34N4O2/c1-20-8-13-26(21(2)18-20)29(35)32-23-9-11-25(12-10-23)33-16-14-24(15-17-33)31-27(28(30)34)19-22-6-4-3-5-7-22/h3-13,18,24,27,31H,14-17,19H2,1-2H3,(H2,30,34)(H,32,35)/t27-/m0/s1
• InChIKey: WAOMNMKNTMDAKT-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-(1-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 14.918679
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8083001
• LogD (pH = 7.4): 3.412066
• Log P: 4.739907
• 摩尔折射率: 143.2786 cm^3
• 极化性: 53.953136 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 3.54
• LOG S: -4.91
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8