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

• ChemBase编号: 634907
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)C(N1CCN(CC1)C)C
• Canonical SMILES: C=CCN(C(=O)C(N1CCN(CC1)C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H29N3O/c1-5-10-22(15-18-9-7-6-8-16(18)2)19(23)17(3)21-13-11-20(4)12-14-21/h5-9,17H,1,10-15H2,2-4H3
• InChIKey: IPNGHEXPHKRPIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49579114
• LogD (pH = 7.4): 2.2060308
• Log P: 2.6935904
• 摩尔折射率: 97.0488 cm^3
• 极化性: 37.505356 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6