1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 624540
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc(on1)C)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1noc(n1)C)NCCc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-17-24-22(25-29-17)26-14-10-20(11-15-26)27-13-5-8-19(16-27)21(28)23-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-16H2,1H3,(H,23,28)
• InChIKey: MXEHBOCKLVNWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6334305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0977168
• LogD (pH = 7.4): 0.2917254
• Log P: 2.2468581
• 摩尔折射率: 115.2549 cm^3
• 极化性: 43.149353 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.26
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6