N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-N-(2-phenylethyl)-4H-chromene-2-carboxamide

• ChemBase编号: 384047
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc(=O)c2c(o1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-26-14-11-20(12-15-26)18-27(16-13-19-7-3-2-4-8-19)25(29)24-17-22(28)21-9-5-6-10-23(21)30-24/h2-10,17,20H,11-16,18H2,1H3
• InChIKey: HLWZIVKOZWUCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-N-(2-phenylethyl)-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-N-(2-phenylethyl)chromene-2-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-4-oxo-N-(2-phenylethyl)-4H-chromene-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.108466
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75372183
• LogD (pH = 7.4): 2.5270624
• Log P: 3.4380577
• 摩尔折射率: 119.8457 cm^3
• 极化性: 45.62906 Å^3
• 极化表面积: 49.85 Å^2