1-(4-{4-[4-(benzyloxy)piperidin-1-yl]piperidin-1-yl}benzoyl)-4-ethylpiperazine

• ChemBase编号: 864527
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CCC(CC3)OCc3ccccc3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C30H42N4O2/c1-2-31-20-22-34(23-21-31)30(35)26-8-10-27(11-9-26)32-16-12-28(13-17-32)33-18-14-29(15-19-33)36-24-25-6-4-3-5-7-25/h3-11,28-29H,2,12-24H2,1H3
• InChIKey: PKDSUXJDLZHEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(benzyloxy)piperidin-1-yl]piperidin-1-yl}benzoyl)-4-ethylpiperazine
• IUPAC传统名: 1-(4-{4-[4-(benzyloxy)piperidin-1-yl]piperidin-1-yl}benzoyl)-4-ethylpiperazine
• 别名: 4-(benzyloxy)-1'-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7778873
• LogD (pH = 7.4): 0.985827
• Log P: 3.295675
• 摩尔折射率: 148.6963 cm^3
• 极化性: 56.76878 Å^3
• 极化表面积: 39.26 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: 4.1
• LOG S: -4.36
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6