2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-5-methoxyphenol

• ChemBase编号: 791905
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)10-4-11-24-14-9-22-20(24)16-7-12-25(13-8-16)21(27)18-6-5-17(28-3)15-19(18)26/h5-6,9,14-16,26H,4,7-8,10-13H2,1-3H3
• InChIKey: FUAMTZJWKPQRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-5-methoxyphenol
• IUPAC传统名: 2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-5-methoxyphenol
• 别名: 2-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.086048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9404808
• LogD (pH = 7.4): 0.11562634
• Log P: 0.7836902
• 摩尔折射率: 110.3468 cm^3
• 极化性: 41.830124 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.8
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7