N-(3-ethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanamide

• ChemBase编号: 592173
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCC(=O)Nc2cc(ccc2)CC)CCC(CC1)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C18H26N2O2/c1-3-15-5-4-6-16(13-15)19-17(21)7-8-18(22)20-11-9-14(2)10-12-20/h4-6,13-14H,3,7-12H2,1-2H3,(H,19,21)
• InChIKey: CSAHFSDGWYLHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
• IUPAC传统名: N-(3-ethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
• 别名: N-(3-ethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7716036
• LogD (pH = 7.4): 2.7716036
• Log P: 2.7716038
• 摩尔折射率: 89.7627 cm^3
• 极化性: 34.024025 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5