1-[1-(5-acetylpyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 848899
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C21H32N4O3/c1-16(26)17-5-6-20(23-14-17)24-11-7-19(8-12-24)25-10-3-4-18(15-25)21(27)22-9-13-28-2/h5-6,14,18-19H,3-4,7-13,15H2,1-2H3,(H,22,27)
• InChIKey: WHNDWTXVSOMZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5672965
• LogD (pH = 7.4): -0.8272927
• Log P: 0.6413045
• 摩尔折射率: 110.4874 cm^3
• 极化性: 42.06667 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7