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

• ChemBase编号: 831628
• 分子式: C13H24N2O2
• 平均质量: 240.34186
• 单一同位素质量: 240.18377802
• SMILES: C(=O)(N(CC1=CCN(CC1)C)CC)CCOC
• Canonical SMILES: COCCC(=O)N(CC1=CCN(CC1)C)CC
• InChI: InChI=1S/C13H24N2O2/c1-4-15(13(16)7-10-17-3)11-12-5-8-14(2)9-6-12/h5H,4,6-11H2,1-3H3
• InChIKey: VLWNPNKZJYDWNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6530275
• LogD (pH = 7.4): -0.88981813
• Log P: 0.15245153
• 摩尔折射率: 71.0488 cm^3
• 极化性: 27.12928 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 0.37
• LOG S: -1.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6