4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[4-(piperidin-3-yl)benzoyl]piperidine

• ChemBase编号: 762335
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1C)CC1CCN(C(=O)c2ccc(cc2)C2CNCCC2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H28N4O2/c1-15-23-20(27-24-15)13-16-8-11-25(12-9-16)21(26)18-6-4-17(5-7-18)19-3-2-10-22-14-19/h4-7,16,19,22H,2-3,8-14H2,1H3
• InChIKey: JTIIFRMYKLFSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0340446
• LogD (pH = 7.4): -0.2232376
• Log P: 2.3035848
• 摩尔折射率: 106.3263 cm^3
• 极化性: 39.798584 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4