3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 403471
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnc(o1)C)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C21H30N6O2/c1-17-23-24-20(29-17)16-25-10-4-5-18(15-25)7-8-21(28)27-13-11-26(12-14-27)19-6-2-3-9-22-19/h2-3,6,9,18H,4-5,7-8,10-16H2,1H3
• InChIKey: UKPCEYKHIXSNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanoyl)-4-pyridin-2-ylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8796418
• LogD (pH = 7.4): 0.39966688
• Log P: 0.63198245
• 摩尔折射率: 113.0958 cm^3
• 极化性: 42.272312 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.9
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6