1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 686375
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(NC1CCOC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1COCC1
• InChI: InChI=1S/C22H34N4O2/c1-17-3-2-4-19(23-17)15-25-10-7-21(8-11-25)26-12-5-18(6-13-26)22(27)24-20-9-14-28-16-20/h2-4,18,20-21H,5-16H2,1H3,(H,24,27)
• InChIKey: MUOBBAVCNAYZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide
• 别名: 1'-[(6-methylpyridin-2-yl)methyl]-N-(tetrahydrofuran-3-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.65834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6879418
• LogD (pH = 7.4): -2.07541
• Log P: 0.32768878
• 摩尔折射率: 110.6751 cm^3
• 极化性: 43.42434 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.29
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5