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

• ChemBase编号: 710271
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)C3CCCCC3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C29H36N4O3/c1-32(21-27-30-31-28(36-27)23-10-4-2-5-11-23)20-22-9-8-14-26(19-22)35-25-15-17-33(18-16-25)29(34)24-12-6-3-7-13-24/h2,4-5,8-11,14,19,24-25H,3,6-7,12-13,15-18,20-21H2,1H3
• InChIKey: WUOQWXADVCPTAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5088313
• LogD (pH = 7.4): 3.8073032
• Log P: 3.9280236
• 摩尔折射率: 151.9552 cm^3
• 极化性: 54.88506 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -5.02
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8