N,N-diethyl-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 848838
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(nc(on1)CN1CC(C(=O)N(CC)CC)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC
• InChI: InChI=1S/C25H36N4O2/c1-4-29(5-2)23(30)20-9-8-16-28(17-20)18-22-26-24(27-31-22)25(14-6-7-15-25)21-12-10-19(3)11-13-21/h10-13,20H,4-9,14-18H2,1-3H3
• InChIKey: CTIZGDMHVAAOCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.209212
• LogD (pH = 7.4): 4.621976
• Log P: 4.789317
• 摩尔折射率: 135.2417 cm^3
• 极化性: 47.44967 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5