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

• ChemBase编号: 729176
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4CCN(CC4)c4ccccc4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-36-29(35)27-8-5-15-33(27)28(34)22-23-9-11-25(12-10-23)30-16-13-26(14-17-30)32-20-18-31(19-21-32)24-6-3-2-4-7-24/h2-4,6-7,9-12,26-27H,5,8,13-22H2,1H3/t27-/m0/s1
• InChIKey: FKVXXKVWYKANKP-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{4-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{4-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]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): 0.42365256
• LogD (pH = 7.4): 2.1654108
• Log P: 3.3661246
• 摩尔折射率: 143.5495 cm^3
• 极化性: 54.821434 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.5
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6