1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 545518
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nnc(o1)C)CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nnc(o1)C)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-16-22-23-20(27-16)15-24-13-9-19(10-14-24)28-18-7-5-17(6-8-18)21(26)25-11-3-2-4-12-25/h5-8,19H,2-4,9-15H2,1H3
• InChIKey: QKDOKTREXPHXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(piperidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20877075
• LogD (pH = 7.4): 0.83330566
• Log P: 0.89288324
• 摩尔折射率: 108.292 cm^3
• 极化性: 40.645763 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.74
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5