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

• ChemBase编号: 326534
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(=O)Nc2c(c(ccc2)C)C)CC(=CCC1)CCNC(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CN1CCC=C(C1)CCNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-6-4-8-18(15(14)2)21-19(24)13-22-11-5-7-17(12-22)9-10-20-16(3)23/h4,6-8H,5,9-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: DOUDDARPMUVBGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34697184
• LogD (pH = 7.4): 1.6234034
• Log P: 1.7368655
• 摩尔折射率: 99.45 cm^3
• 极化性: 37.075775 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.15
• LOG S: -2.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6