(2E)-N-{[1-(1-carbamoylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methyl-3-phenylprop-2-enamide

• ChemBase编号: 615038
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(C(=O)N)C)CC(=CCC1)CN(C(=O)/C=C/c1ccccc1)C
• Canonical SMILES: CC(C(=O)N)N1CCC=C(C1)CN(C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-15(19(20)24)22-12-6-9-17(14-22)13-21(2)18(23)11-10-16-7-4-3-5-8-16/h3-5,7-11,15H,6,12-14H2,1-2H3,(H2,20,24)/b11-10+
• InChIKey: QVMOLAZKMBRQDQ-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(1-carbamoylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methyl-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(1-carbamoylethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-N-methyl-3-phenylprop-2-enamide
• 别名: (2E)-N-{[1-(2-amino-1-methyl-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methyl-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 16.165092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28714585
• LogD (pH = 7.4): 1.1507981
• Log P: 1.3319893
• 摩尔折射率: 97.9643 cm^3
• 极化性: 37.075115 Å^3
• 极化表面积: 66.64 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: 1.41
• LOG S: -2.79
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6