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

• ChemBase编号: 513094
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4CCC(CC4)OC)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC1CCN(CC1)C1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C25H37N3O4/c1-31-22-11-16-27(17-12-22)21-9-14-26(15-10-21)20-7-5-19(6-8-20)18-24(29)28-13-3-4-23(28)25(30)32-2/h5-8,21-23H,3-4,9-18H2,1-2H3/t23-/m0/s1
• InChIKey: ZHFZDKYXNLATFU-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-methoxy-1,4'-bipiperidin-1'-yl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.830745
• LogD (pH = 7.4): -0.64598894
• Log P: 1.5890708
• 摩尔折射率: 125.4764 cm^3
• 极化性: 48.46729 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5