(2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 313537
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H35N3O3/c1-17(2)22-16-25(3)14-15-27(22)24(29)19-6-8-20(9-7-19)30-21-10-12-26(13-11-21)23(28)18-4-5-18/h6-9,17-18,21-22H,4-5,10-16H2,1-3H3/t22-/m1/s1
• InChIKey: AAZYLYUJYSHXJE-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28648284
• LogD (pH = 7.4): 1.9322366
• Log P: 2.2982535
• 摩尔折射率: 117.979 cm^3
• 极化性: 45.691673 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4