methyl (2S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-2-phenylacetate

• ChemBase编号: 644682
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)OC)c3ccccc3)CC2)cc1)C1CCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C26H33N3O3/c1-32-26(31)24(19-7-3-2-4-8-19)27-22-15-17-29(18-16-22)23-13-11-21(12-14-23)28-25(30)20-9-5-6-10-20/h2-4,7-8,11-14,20,22,24,27H,5-6,9-10,15-18H2,1H3,(H,28,30)/t24-/m0/s1
• InChIKey: PGYJYIANDNFHLP-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-2-phenylacetate
• 别名: methyl (2S)-[(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.558074
• LogD (pH = 7.4): 4.1744995
• Log P: 4.1919985
• 摩尔折射率: 127.3188 cm^3
• 极化性: 48.870064 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: 3.97
• LOG S: -6.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7