2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methylphenol

• ChemBase编号: 579020
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-4-9-18(19(16)26)21(27)25-12-5-8-17(15-25)20-22-10-14-24(20)13-6-11-23(2)3/h4,7,9-10,14,17,26H,5-6,8,11-13,15H2,1-3H3
• InChIKey: QQLFBQVCCAZMRF-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)-6-methylphenol
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-6-methylphenol
• 别名: 2-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.521299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1793263
• LogD (pH = 7.4): 0.7460002
• Log P: 1.729496
• 摩尔折射率: 108.7708 cm^3
• 极化性: 41.070633 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