1-(4-{4-[3-(benzyloxy)piperidin-1-yl]piperidin-1-yl}benzoyl)-4-ethylpiperazine

• ChemBase编号: 438173
• 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(N3CC(OCc4ccccc4)CCC3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C30H42N4O2/c1-2-31-19-21-33(22-20-31)30(35)26-10-12-27(13-11-26)32-17-14-28(15-18-32)34-16-6-9-29(23-34)36-24-25-7-4-3-5-8-25/h3-5,7-8,10-13,28-29H,2,6,9,14-24H2,1H3
• InChIKey: KOKZWNZLXVZWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[3-(benzyloxy)piperidin-1-yl]piperidin-1-yl}benzoyl)-4-ethylpiperazine
• IUPAC传统名: 1-(4-{4-[3-(benzyloxy)piperidin-1-yl]piperidin-1-yl}benzoyl)-4-ethylpiperazine
• 别名: 3-(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): -1.272846
• LogD (pH = 7.4): 1.6109858
• Log P: 3.753078
• 摩尔折射率: 148.4755 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: 4.9
• LOG S: -4.44
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6