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

• ChemBase编号: 408325
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C(=O)(N1CC(C(=O)N2CCN(Cc3nc(on3)C)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H28N6O3/c1-13-18-15(19-26-13)12-21-7-9-22(10-8-21)16(24)14-5-4-6-23(11-14)17(25)20(2)3/h14H,4-12H2,1-3H3
• InChIKey: BTBIMFXCNVTBBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39545283
• LogD (pH = 7.4): -0.37200168
• Log P: -0.37169436
• 摩尔折射率: 97.8031 cm^3
• 极化性: 36.69445 Å^3
• 极化表面积: 86.02 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 3