1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 565222
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nc[nH]1)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1[nH]cnc1C)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-18(21-14-20-15)13-22-11-5-8-17(12-22)19(23)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,20,21)
• InChIKey: QKVVHUKZTSHIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

理论计算性质

JChem

• Acid pKa: 14.055657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37883133
• LogD (pH = 7.4): 2.164784
• Log P: 2.685096
• 摩尔折射率: 93.1264 cm^3
• 极化性: 35.953297 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.66
• LOG S: -2.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6