N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 495093
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(cncc1)CC(NC(=O)CN1CCC(CC1)c1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-22(2,3)20(15-26-14-11-23-17-26)24-21(27)16-25-12-9-19(10-13-25)18-7-5-4-6-8-18/h4-8,11,14,17,19-20H,9-10,12-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: FHYGHGIJQBTPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.540996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43302727
• LogD (pH = 7.4): 2.5301788
• Log P: 2.9450734
• 摩尔折射率: 109.3302 cm^3
• 极化性: 42.614693 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7