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

• ChemBase编号: 469750
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(Nc1ccc(cc1)C)CN1CC=C(CC1)CCNC(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CN1CCC(=CC1)CCNC(=O)C
• InChI: InChI=1S/C18H25N3O2/c1-14-3-5-17(6-4-14)20-18(23)13-21-11-8-16(9-12-21)7-10-19-15(2)22/h3-6,8H,7,9-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: ICTXPCOPXVEZEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.800714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17037752
• LogD (pH = 7.4): 1.1090308
• Log P: 1.2234441
• 摩尔折射率: 94.4088 cm^3
• 极化性: 35.310204 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: 1.35
• LOG S: -2.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6