1-(4-benzylpiperazin-1-yl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 333976
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1c(noc1)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C22H31N5O2/c28-22(27-13-11-25(12-14-27)15-19-5-2-1-3-6-19)9-8-20-7-4-10-26(16-20)17-21-23-18-29-24-21/h1-3,5-6,18,20H,4,7-17H2
• InChIKey: CSMHFOPLETUFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-{3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32507682
• LogD (pH = 7.4): 1.9300728
• Log P: 2.1412995
• 摩尔折射率: 114.4868 cm^3
• 极化性: 43.613934 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.66
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7