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

• ChemBase编号: 612509
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(ccc(c1)C)O
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C21H30N4O2/c1-16-5-6-19(26)18(15-16)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: XBKMOVHJELCXQE-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)-4-methylphenol
• IUPAC传统名: 2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-4-methylphenol
• 别名: 2-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-4-methylphenol

理论计算性质

JChem

• 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
• Acid pKa: 8.50273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3469737
• LogD (pH = 7.4): 0.5945257
• Log P: 1.5664881
• 摩尔折射率: 108.9248 cm^3
• 极化性: 41.06927 Å^3

Provided by Chembridge

• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.52