N-methyl-N-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2-phenylbutanamide

• ChemBase编号: 746495
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(C(c1ccccc1)CC)N(CCC1=CCN(CC1)C)C
• Canonical SMILES: CCC(C(=O)N(CCC1=CCN(CC1)C)C)c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-4-18(17-8-6-5-7-9-17)19(22)21(3)15-12-16-10-13-20(2)14-11-16/h5-10,18H,4,11-15H2,1-3H3
• InChIKey: AGXKPTGECOBWFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.257466
• LogD (pH = 7.4): 1.4102099
• Log P: 2.8433084
• 摩尔折射率: 93.7998 cm^3
• 极化性: 36.06333 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.97
• LOG S: -3.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6