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

• ChemBase编号: 590281
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C(=O)(N(CCC1=CCN(CC1)C)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(=CC1)CCN(C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C18H26N2O/c1-19-13-10-17(11-14-19)12-15-20(2)18(21)9-8-16-6-4-3-5-7-16/h3-7,10H,8-9,11-15H2,1-2H3
• InChIKey: BLVXUKXGGGJGAM-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]-3-phenylpropanamide
• IUPAC传统名: N-methyl-N-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-phenylpropanamide
• 别名: N-methyl-N-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.80045223
• LogD (pH = 7.4): 0.8672236
• Log P: 2.300322
• 摩尔折射率: 89.2253 cm^3
• 极化性: 34.21915 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: 2.6
• LOG S: -3.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6