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

• ChemBase编号: 743374
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]c2c1ccc(c2)C)CCN1CC=C(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1=CCN(CC1)CCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H26N4O/c1-14-3-4-17-18(13-14)22-19(21-17)8-12-23-10-6-16(7-11-23)5-9-20-15(2)24/h3-4,6,13H,5,7-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: ILFDGGTUIVDHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}ethyl)acetamide
• 别名: N-(2-{1-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.646479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6951371
• LogD (pH = 7.4): 0.3723717
• Log P: 1.6320693
• 摩尔折射率: 97.5964 cm^3
• 极化性: 38.37297 Å^3
• 极化表面积: 61.02 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: 1.46
• LOG S: -2.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6