N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxo-4-phenylbutanamide

• ChemBase编号: 557250
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCC(=O)c2ccccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)CCC(=O)c1ccccc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H37N3O2/c1-3-26(24(29)10-9-23(28)21-7-5-4-6-8-21)19-20-11-17-27(18-12-20)22-13-15-25(2)16-14-22/h4-8,20,22H,3,9-19H2,1-2H3
• InChIKey: KZFHHZLZDDXBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxo-4-phenylbutanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.967371
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9806852
• LogD (pH = 7.4): -0.34333733
• Log P: 1.8671865
• 摩尔折射率: 119.4385 cm^3
• 极化性: 46.34149 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7