N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 664202
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1nc[nH]c1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)CC1=CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H20N4OS/c1-19(16(21)15-5-3-7-22-15)9-13-4-2-6-20(10-13)11-14-8-17-12-18-14/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,17,18)
• InChIKey: CEXXXCHCCBZUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-N-methylthiophene-2-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methylthiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.84
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.908487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15181918
• LogD (pH = 7.4): 1.0466381
• Log P: 1.1872832
• 摩尔折射率: 89.753 cm^3
• 极化性: 33.53168 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5