methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]{[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 846983
• 分子式: C30H29F3N4O3
• 平均质量: 550.5714696
• 单一同位素质量: 550.21917547
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)c3c(C(F)(F)F)cccc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H29F3N4O3/c1-36(20-27-34-35-28(40-27)22-9-3-2-4-10-22)19-21-8-7-11-24(18-21)39-23-14-16-37(17-15-23)29(38)25-12-5-6-13-26(25)30(31,32)33/h2-13,18,23H,14-17,19-20H2,1H3
• InChIKey: RVCRFUOOIXXVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]{[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]{[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[3-({1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1273532
• LogD (pH = 7.4): 4.4258237
• Log P: 4.546544
• 摩尔折射率: 157.3972 cm^3
• 极化性: 54.91358 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: 3.16
• LOG S: -6.33
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8