1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 768304
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C2CN(C(=O)CCc3ccc(cc3)O)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C22H32N4O2/c1-24(2)13-4-15-25-16-12-23-22(25)19-5-3-14-26(17-19)21(28)11-8-18-6-9-20(27)10-7-18/h6-7,9-10,12,16,19,27H,3-5,8,11,13-15,17H2,1-2H3
• InChIKey: XFLXKKINQLRGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-[3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.276303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9543753
• LogD (pH = 7.4): -0.12733155
• Log P: 1.3747084
• 摩尔折射率: 112.382 cm^3
• 极化性: 43.20384 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.78
• LOG S: -2.94
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8