N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 459930
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C22H32N4O/c1-22(2,3)20(16-26-14-11-23-17-26)24-21(27)19-9-7-18(8-10-19)15-25-12-5-4-6-13-25/h7-11,14,17,20H,4-6,12-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: SQGOIOPFKKNJCU-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]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 极化性: 42.466663 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
• Acid pKa: 14.997717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.277078
• LogD (pH = 7.4): 1.8042006
• Log P: 3.428323
• 摩尔折射率: 110.4708 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.32