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

• ChemBase编号: 346816
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(C(=O)N2CCC(Cc3nc(no3)C)CC2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-4-21-9-5-8-18(3,13-21)17(23)22-10-6-15(7-11-22)12-16-19-14(2)20-24-16/h15H,4-13H2,1-3H3
• InChIKey: NFDIOLMADUBDRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.566892
• LogD (pH = 7.4): -0.26276976
• Log P: 1.9522337
• 摩尔折射率: 95.1337 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4