1-ethyl-4-(4-{4-[4-(4-fluorophenoxy)piperidin-1-yl]piperidin-1-yl}benzoyl)piperazine

• ChemBase编号: 821070
• 分子式: C29H39FN4O2
• 平均质量: 494.6439632
• 单一同位素质量: 494.30570473
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CCC(CC3)Oc3ccc(F)cc3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-2-31-19-21-34(22-20-31)29(35)23-3-7-25(8-4-23)32-15-11-26(12-16-32)33-17-13-28(14-18-33)36-27-9-5-24(30)6-10-27/h3-10,26,28H,2,11-22H2,1H3
• InChIKey: USIMRYLCMDLLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5434272
• LogD (pH = 7.4): 1.4660195
• Log P: 3.404929
• 摩尔折射率: 143.8088 cm^3
• 极化性: 54.55179 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.54
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5