N-[1-(1-{[(4-chloro-3-methylphenyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase编号: 406792
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: C1(=CCCN(C1)CC(=O)Nc1cc(c(cc1)Cl)C)C(NC(=O)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C18H24ClN3O2/c1-12-9-16(6-7-17(12)19)21-18(24)11-22-8-4-5-15(10-22)13(2)20-14(3)23/h5-7,9,13H,4,8,10-11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: SLSODKOWARTBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(4-chloro-3-methylphenyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC传统名: N-[1-(1-{[(4-chloro-3-methylphenyl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• 别名: 2-[5-[1-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]-N-(4-chloro-3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.461748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7650377
• LogD (pH = 7.4): 1.8822734
• Log P: 1.9554026
• 摩尔折射率: 98.8774 cm^3
• 极化性: 37.179623 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.55
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5