3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 418947
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H32N4O2/c1-22(2,3)15-26-11-8-19(9-12-26)28-20-6-4-5-17(13-20)21(27)24-10-7-18-14-23-16-25-18/h4-6,13-14,16,19H,7-12,15H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: DULNECKIZSPWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.088303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6280305
• LogD (pH = 7.4): 0.5775897
• Log P: 2.4634888
• 摩尔折射率: 111.8343 cm^3
• 极化性: 43.139153 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.43
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8