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

• ChemBase编号: 396933
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H28N4O3/c1-22(2)11-12-23-10-8-21-19(23)15-5-4-9-24(14-15)20(26)17-7-6-16(27-3)13-18(17)25/h6-8,10,13,15,25H,4-5,9,11-12,14H2,1-3H3
• InChIKey: PDLUWZOIYVTLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.031291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2920381
• LogD (pH = 7.4): 0.64189917
• Log P: 1.0525494
• 摩尔折射率: 105.3274 cm^3
• 极化性: 39.99145 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.56
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6