N-[(2-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 533854
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CCC1CN(CCC1)C
• Canonical SMILES: C=CCN(C(=O)CCC1CCCN(C1)C)Cc1ccccc1C
• InChI: InChI=1S/C20H30N2O/c1-4-13-22(16-19-10-6-5-8-17(19)2)20(23)12-11-18-9-7-14-21(3)15-18/h4-6,8,10,18H,1,7,9,11-16H2,2-3H3
• InChIKey: BYYGONRLGBJDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(2-methylbenzyl)-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34027714
• LogD (pH = 7.4): 1.8893411
• Log P: 3.583958
• 摩尔折射率: 97.9012 cm^3
• 极化性: 37.82919 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7