ethyl 2-[methyl({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl})amino]acetate

• ChemBase编号: 400529
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(N(CC(=O)OCC)C)CC1
• Canonical SMILES: CCOC(=O)CN(C1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C27H37N3O3/c1-3-33-27(32)21-29(2)24-17-19-30(20-18-24)25-15-13-23(14-16-25)28-26(31)12-8-7-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,24H,3,7-8,11-12,17-21H2,1-2H3,(H,28,31)
• InChIKey: WWWUBZXQMIXHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl})amino]acetate
• IUPAC传统名: ethyl 2-[methyl({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl})amino]acetate
• 别名: ethyl N-methyl-N-(1-{4-[(5-phenylpentanoyl)amino]phenyl}-4-piperidinyl)glycinate

理论计算性质

JChem

• Acid pKa: 15.799843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7784672
• LogD (pH = 7.4): 4.2778354
• Log P: 4.4945374
• 摩尔折射率: 134.9279 cm^3
• 极化性: 51.37183 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10