N,N-dimethyl-3-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzamide

• ChemBase编号: 642311
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N2O2/c1-17(2)8-7-12-22(3)13-11-20(25)24(16-22)15-18-9-6-10-19(14-18)21(26)23(4)5/h6,8-10,14H,7,11-13,15-16H2,1-5H3
• InChIKey: KOXHSZCGQROUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzamide
• 别名: N,N-dimethyl-3-{[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5137887
• LogD (pH = 7.4): 3.513789
• Log P: 3.513789
• 摩尔折射率: 107.9123 cm^3
• 极化性: 41.020782 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.21