3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 666685
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(noc1C)CC1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H25N5O3/c1-11-18-14(19-24-11)9-12-4-7-20(8-5-12)15(22)13-3-2-6-21(10-13)16(17)23/h12-13H,2-10H2,1H3,(H2,17,23)
• InChIKey: AYAMFAUZTXSENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.055119403
• LogD (pH = 7.4): 0.055120412
• Log P: 0.055120427
• 摩尔折射率: 88.832 cm^3
• 极化性: 33.263927 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.97
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 3