N-[(2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)pentanamide

• ChemBase编号: 366153
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CCN(CC1)C)C(CCC(=O)N(Cc1c(C)cccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CCC(N1CCN(CC1)C)C)Cc1ccccc1C
• InChI: InChI=1S/C21H33N3O/c1-5-12-24(17-20-9-7-6-8-18(20)2)21(25)11-10-19(3)23-15-13-22(4)14-16-23/h5-9,19H,1,10-17H2,2-4H3
• InChIKey: MTCAQMWBMZIERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)pentanamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)pentanamide
• 别名: N-allyl-N-(2-methylbenzyl)-4-(4-methylpiperazin-1-yl)pentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0036339506
• LogD (pH = 7.4): 1.693821
• Log P: 3.0670753
• 摩尔折射率: 106.4281 cm^3
• 极化性: 41.19676 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8