4-methyl-N-[4-(methylsulfanyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 482893
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C14H18N2OS/c1-11-7-9-16(10-8-11)14(17)15-12-3-5-13(18-2)6-4-12/h3-7H,8-10H2,1-2H3,(H,15,17)
• InChIKey: MOWPXFQHSWBUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[4-(methylsulfanyl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[4-(methylsulfanyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[4-(methylthio)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437985
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8406932
• LogD (pH = 7.4): 2.8406928
• Log P: 2.8406932
• 摩尔折射率: 79.5366 cm^3
• 极化性: 29.463953 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2