2-[(4-methoxyphenyl)amino]-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]propanamide

• ChemBase编号: 338299
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(C(Nc1ccc(cc1)OC)(C)C)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)NCC1CCCN(C1)C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-18(2,20-15-7-9-16(23-4)10-8-15)17(22)19-12-14-6-5-11-21(3)13-14/h7-10,14,20H,5-6,11-13H2,1-4H3,(H,19,22)
• InChIKey: YIDSBBVLXJFCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)amino]-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]propanamide
• IUPAC传统名: 2-[(4-methoxyphenyl)amino]-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]propanamide
• 别名: 2-[(4-methoxyphenyl)amino]-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.663536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4561919
• LogD (pH = 7.4): 0.16834714
• Log P: 1.7135632
• 摩尔折射率: 94.896 cm^3
• 极化性: 36.24789 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 1.37
• LOG S: -2.7
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6