3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 331487
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1([C@H](CN(CC1)C)C(C)C)C(=O)CCc1nnc(o1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)18-15-25(3)13-14-26(18)22(27)12-11-21-24-23-20(29-21)10-9-17-7-5-6-8-19(17)28-4/h5-8,16,18H,9-15H2,1-4H3/t18-/m1/s1
• InChIKey: OSDHSXVDHYBJNO-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (2S)-2-isopropyl-1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22843677
• LogD (pH = 7.4): 1.4725596
• Log P: 1.9385144
• 摩尔折射率: 113.6245 cm^3
• 极化性: 43.34683 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: 1.38
• LOG S: -3.14
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6