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

• ChemBase编号: 598659
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)O)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C21H30N4O2/c1-16-14-17(7-8-19(16)26)21(27)25-11-4-6-18(15-25)20-22-9-13-24(20)12-5-10-23(2)3/h7-9,13-14,18,26H,4-6,10-12,15H2,1-3H3
• InChIKey: PVKGYHOVBDHMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.770427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8501219
• LogD (pH = 7.4): 0.02347112
• Log P: 1.1733454
• 摩尔折射率: 108.7708 cm^3
• 极化性: 41.067997 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: 1.09
• LOG S: -2.25
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6