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

• ChemBase编号: 837234
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CC(c2nc(no2)CC2CCN(CC2)C)CCC1=O)C1CC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H26N4O2/c1-20-8-6-12(7-9-20)10-15-18-17(23-19-15)13-2-5-16(22)21(11-13)14-3-4-14/h12-14H,2-11H2,1H3
• InChIKey: BXSFNXYHEYBLKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9145088
• LogD (pH = 7.4): -0.2050367
• Log P: 1.2542961
• 摩尔折射率: 88.4496 cm^3
• 极化性: 33.5551 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 0.62
• LOG S: -2.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4