4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 700174
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O/c1-3-12-25(17-19-6-4-5-11-22-19)21(26)18-7-9-20(10-8-18)24-15-13-23(2)14-16-24/h3-11H,1,12-17H2,2H3
• InChIKey: DZHSIJQGEHMJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-allyl-4-(4-methylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28687644
• LogD (pH = 7.4): 2.0262978
• Log P: 2.5459242
• 摩尔折射率: 106.5047 cm^3
• 极化性: 40.13061 Å^3
• 极化表面积: 39.68 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: 1.77
• LOG S: -1.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6