N-({1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 716492
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H24N4O/c1-12-6-7-16-18(13(12)2)21-17(20-16)11-22-8-4-5-15(10-22)9-19-14(3)23/h5-7H,4,8-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: VQEMVPCUDFSWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.07394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35515523
• LogD (pH = 7.4): 1.528905
• Log P: 1.6198169
• 摩尔折射率: 93.1832 cm^3
• 极化性: 36.52744 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4