ethyl 4-[1-(4-{2-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-2-oxoethyl}phenyl)piperidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 723462
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4CCN(C(=O)OCC)CC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C26H38N4O5/c1-3-35-26(33)29-17-15-28(16-18-29)22-10-13-27(14-11-22)21-8-6-20(7-9-21)19-24(31)30-12-4-5-23(30)25(32)34-2/h6-9,22-23H,3-5,10-19H2,1-2H3/t23-/m0/s1
• InChIKey: YVYAUEGZBXINFU-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(4-{2-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-2-oxoethyl}phenyl)piperidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(4-{2-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-2-oxoethyl}phenyl)piperidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(4-{2-[(2S)-2-(methoxycarbonyl)-1-pyrrolidinyl]-2-oxoethyl}phenyl)-4-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33834302
• LogD (pH = 7.4): 1.3125546
• Log P: 1.6779977
• 摩尔折射率: 133.6944 cm^3
• 极化性: 51.54352 Å^3
• 极化表面积: 82.63 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: 6
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.96
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5