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

• ChemBase编号: 387415
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2cc(c(cc2)C)O)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-5-6-18(15-19(16)26)21(27)25-12-7-17(8-13-25)20-22-9-14-24(20)11-4-10-23(2)3/h5-6,9,14-15,17,26H,4,7-8,10-13H2,1-3H3
• InChIKey: FKGUHRNBIYBOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.070498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0307941
• LogD (pH = 7.4): -0.17711782
• Log P: 1.1433157
• 摩尔折射率: 108.9248 cm^3
• 极化性: 41.068607 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.23
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6