1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 346314
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-2-16(12-17)13-19-26-25-18(30-19)6-7-20(29)28-10-8-27(9-11-28)14-15-4-5-15/h1-3,12,15H,4-11,13-14H2
• InChIKey: TXVBJRWRPNOJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 1-(cyclopropylmethyl)-4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24262461
• LogD (pH = 7.4): 1.4812199
• Log P: 2.0059724
• 摩尔折射率: 107.0616 cm^3
• 极化性: 39.44645 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7