2-(4-methoxyphenyl)-N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]acetamide

• ChemBase编号: 380966
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=CCCN(C1)C)C(NC(=O)Cc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC(C1=CCCN(C1)C)C(C)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)19(16-6-5-11-21(3)13-16)20-18(22)12-15-7-9-17(23-4)10-8-15/h6-10,14,19H,5,11-13H2,1-4H3,(H,20,22)
• InChIKey: NUQXHSJDSDPKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[2-methyl-1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.637144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4224188
• LogD (pH = 7.4): 1.3203726
• Log P: 2.4898152
• 摩尔折射率: 94.8502 cm^3
• 极化性: 36.71499 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.67
• LOG S: -3.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6