methyl (2S)-1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 694995
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H37N3O3/c1-34-28(33)26-11-7-19-31(26)25-17-20-30(21-18-25)24-15-13-23(14-16-24)29-27(32)12-6-5-10-22-8-3-2-4-9-22/h2-4,8-9,13-16,25-26H,5-7,10-12,17-21H2,1H3,(H,29,32)/t26-/m0/s1
• InChIKey: PLRCJKZUQRWVDR-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(1-{4-[(5-phenylpentanoyl)amino]phenyl}-4-piperidinyl)-L-prolinate

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): 2.4998367
• LogD (pH = 7.4): 4.2276087
• Log P: 4.755483
• 摩尔折射率: 137.4656 cm^3
• 极化性: 52.48369 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9