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

• ChemBase编号: 508856
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nc(on1)C)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1noc(n1)C)NCc1ccccn1
• InChI: InChI=1S/C20H28N6O2/c1-15-23-20(24-28-15)25-11-7-18(8-12-25)26-10-4-5-16(14-26)19(27)22-13-17-6-2-3-9-21-17/h2-3,6,9,16,18H,4-5,7-8,10-14H2,1H3,(H,22,27)
• InChIKey: QZYPVRJKYTZQOK-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-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.988242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.523511
• LogD (pH = 7.4): -1.0955312
• Log P: 0.82199645
• 摩尔折射率: 107.8208 cm^3
• 极化性: 40.428097 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.57
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5