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

• ChemBase编号: 354285
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc(no3)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Cc1noc(n1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-16-22-20(28-23-16)15-24-13-9-17(10-14-24)27-19-8-4-3-7-18(19)21(26)25-11-5-2-6-12-25/h3-4,7-8,17H,2,5-6,9-15H2,1H3
• InChIKey: NVTJQPDVDAJHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(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): 1.069289
• LogD (pH = 7.4): 2.032157
• Log P: 2.0801013
• 摩尔折射率: 108.1662 cm^3
• 极化性: 40.64802 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: 1.78
• LOG S: -3.52
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5