2-(4-fluorophenyl)-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 543563
• 分子式: C30H31FN4O3
• 平均质量: 514.5905432
• 单一同位素质量: 514.23801909
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C30H31FN4O3/c1-34(21-28-32-33-30(38-28)24-7-3-2-4-8-24)20-23-6-5-9-27(18-23)37-26-14-16-35(17-15-26)29(36)19-22-10-12-25(31)13-11-22/h2-13,18,26H,14-17,19-21H2,1H3
• InChIKey: XCGGINGGAZKHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-[3-({1-[(4-fluorophenyl)acetyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3723722
• LogD (pH = 7.4): 3.6708426
• Log P: 3.791563
• 摩尔折射率: 155.6913 cm^3
• 极化性: 55.646744 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9