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

• ChemBase编号: 602257
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C20H28N4O2/c1-15-17(7-4-8-18(15)25)20(26)24-10-5-6-16(14-24)19-21-9-11-23(19)13-12-22(2)3/h4,7-9,11,16,25H,5-6,10,12-14H2,1-3H3
• InChIKey: LTJJEXLMCCZTNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.433479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3278816
• LogD (pH = 7.4): 0.6255539
• Log P: 1.7180135
• 摩尔折射率: 103.9054 cm^3
• 极化性: 39.228558 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.98
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5