N-benzyl-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 481903
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H34N4O/c1-4-22-24-18(2)21(25-22)17-27-14-12-19(13-15-27)10-11-23(28)26(3)16-20-8-6-5-7-9-20/h5-9,19H,4,10-17H2,1-3H3,(H,24,25)
• InChIKey: VLJCZFWGSRHBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• Log P: 2.742308
• 摩尔折射率: 114.8783 cm^3
• 极化性: 44.376175 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.463446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5405094
• LogD (pH = 7.4): 1.6190045

Provided by Chembridge

• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1