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

• ChemBase编号: 728294
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1O)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-8-18(19(26)14-16)21(27)25-11-4-6-17(15-25)20-22-9-13-24(20)12-5-10-23(2)3/h7-9,13-14,17,26H,4-6,10-12,15H2,1-3H3
• InChIKey: RMVFSFKQSPUKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.26464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1437763
• LogD (pH = 7.4): 0.8451329
• Log P: 1.6426303
• 摩尔折射率: 108.7708 cm^3
• 极化性: 41.069756 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: 1.46
• LOG S: -2.57
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6