N-[(3-methylthiophen-2-yl)methyl]-4-(1,2,3,6-tetrahydropyridine-1-carbonyl)aniline

• ChemBase编号: 762884
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: C(=O)(N1CC=CCC1)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)N1CCC=CC1
• InChI: InChI=1S/C18H20N2OS/c1-14-9-12-22-17(14)13-19-16-7-5-15(6-8-16)18(21)20-10-3-2-4-11-20/h2-3,5-9,12,19H,4,10-11,13H2,1H3
• InChIKey: DWCOZTCVSPQUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-4-(1,2,3,6-tetrahydropyridine-1-carbonyl)aniline
• IUPAC传统名: 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: 4-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-N-[(3-methyl-2-thienyl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 18.822628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5387168
• LogD (pH = 7.4): 3.5391388
• Log P: 3.5391443
• 摩尔折射率: 94.7719 cm^3
• 极化性: 34.376457 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4