N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 324471
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccccc1NCC=C)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-4-12-21-19-9-6-5-8-18(19)20(24)23(13-7-16-25-3)17-10-14-22(2)15-11-17/h4-6,8-9,17,21H,1,7,10-16H2,2-3H3
• InChIKey: RVWUHNDBJHGJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 17.927317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67565984
• LogD (pH = 7.4): 1.0826774
• Log P: 2.1650565
• 摩尔折射率: 105.6463 cm^3
• 极化性: 39.490913 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9