N-benzyl-N-methyl-3-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 706712
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)c1cc(=O)c2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H28N2O4/c1-27(18-20-7-3-2-4-8-20)25(30)12-11-19-13-15-28(16-14-19)26(31)24-17-22(29)21-9-5-6-10-23(21)32-24/h2-10,17,19H,11-16,18H2,1H3
• InChIKey: QETHQGKFYYSINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-benzyl-N-methyl-3-{1-[(4-oxo-4H-chromen-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.110478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0086796
• LogD (pH = 7.4): 3.0086799
• Log P: 3.00868
• 摩尔折射率: 123.9952 cm^3
• 极化性: 47.14599 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.88
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6