N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 465002
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CC1N(C)CCCC1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C18H27N3O/c1-4-12-19-17-11-6-5-10-16(17)18(22)21(3)14-15-9-7-8-13-20(15)2/h4-6,10-11,15,19H,1,7-9,12-14H2,2-3H3
• InChIKey: CKTYEEPGPYWMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.935785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23902103
• LogD (pH = 7.4): 2.001315
• Log P: 3.054044
• 摩尔折射率: 94.1176 cm^3
• 极化性: 35.12355 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6