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

• ChemBase编号: 736922
• 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)NCc4ncccc4)CC3)CC2)nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1nonc1C)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O3/c1-16-20(26-31-25-16)14-21(29)28-12-7-19(8-13-28)27-10-5-17(6-11-27)22(30)24-15-18-4-2-3-9-23-18/h2-4,9,17,19H,5-8,10-15H2,1H3,(H,24,30)
• InChIKey: RJKPKALQEDJVKP-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-2-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-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8650773
• LogD (pH = 7.4): -2.3905115
• Log P: -0.5376078
• 摩尔折射率: 116.0567 cm^3
• 极化性: 44.208893 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: -2.6
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6