1-[(1-methylpiperidin-3-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 552215
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(oc(nn1)CCC)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)CC1CCCN(C1)C
• InChI: InChI=1S/C16H29N5O/c1-3-5-15-17-18-16(22-15)21-10-8-20(9-11-21)13-14-6-4-7-19(2)12-14/h14H,3-13H2,1-2H3
• InChIKey: IOQOLSZHCIWKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-3-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-3-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-[(1-methylpiperidin-3-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9358227
• LogD (pH = 7.4): -0.7048644
• Log P: 1.3912318
• 摩尔折射率: 90.7745 cm^3
• 极化性: 33.876526 Å^3
• 极化表面积: 48.64 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.37
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5