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

• ChemBase编号: 768437
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: c1(CC(=O)N2CCC(N3CCC(C(=O)NCc4cnccc4)CC3)CC2)nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1nonc1C)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O3/c1-16-20(26-31-25-16)13-21(29)28-11-6-19(7-12-28)27-9-4-18(5-10-27)22(30)24-15-17-3-2-8-23-14-17/h2-3,8,14,18-19H,4-7,9-13,15H2,1H3,(H,24,30)
• InChIKey: CWGFDDHVMHMSML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.001106
• LogD (pH = 7.4): -2.4727657
• Log P: -0.6190797
• 摩尔折射率: 116.5789 cm^3
• 极化性: 44.208073 Å^3
• 极化表面积: 104.46 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: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.31
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6