methyl (2S)-1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 451280
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-32-26(31)24-8-5-17-29(24)23-15-18-28(19-16-23)22-12-10-21(11-13-22)27-25(30)14-9-20-6-3-2-4-7-20/h2-4,6-7,10-13,23-24H,5,8-9,14-19H2,1H3,(H,27,30)/t24-/m0/s1
• InChIKey: GPIQZGVKYBUBBT-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(1-{4-[(3-phenylpropanoyl)amino]phenyl}-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.7780905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6107113
• LogD (pH = 7.4): 3.3384788
• Log P: 3.866346
• 摩尔折射率: 128.2636 cm^3
• 极化性: 48.87412 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.94
• LOG S: -5.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7