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

• ChemBase编号: 696672
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(c[nH]c1)CN1CC(=CCC1)CNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1=CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-6-2-5-15(8-17)18(23)20-9-14-4-3-7-22(11-14)12-16-10-19-13-21-16/h2,4-6,8,10,13H,3,7,9,11-12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: WCNCPHWGHULASJ-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}-3-methoxybenzamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-3-methoxybenzamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.900028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4730949
• LogD (pH = 7.4): 0.7441415
• Log P: 0.8930545
• 摩尔折射率: 94.4296 cm^3
• 极化性: 35.531197 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.5
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6