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

• ChemBase编号: 628520
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1C)CC1CCN(C(=O)CCC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-14-19-17(24-20-14)12-15-7-10-22(11-8-15)18(23)6-5-16-4-3-9-21(2)13-16/h15-16H,3-13H2,1-2H3
• InChIKey: NINZZKQBWXNJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 1-methyl-3-(3-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}-3-oxopropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7641071
• LogD (pH = 7.4): -0.14513846
• Log P: 1.5513133
• 摩尔折射率: 95.1372 cm^3
• 极化性: 36.036064 Å^3
• 极化表面积: 62.47 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: 1.28
• LOG S: -2.73
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5