[4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]methanol

• ChemBase编号: 351933
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)CO)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)12-13-23-11-9-21-19(23)18-4-3-10-24(14-18)20(26)17-7-5-16(15-25)6-8-17/h5-9,11,18,25H,3-4,10,12-15H2,1-2H3
• InChIKey: AUWOZONYNNCJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]methanol
• IUPAC传统名: [4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)phenyl]methanol
• 别名: {4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.891446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3083684
• LogD (pH = 7.4): -0.35289565
• Log P: 1.1764134
• 摩尔折射率: 103.6992 cm^3
• 极化性: 39.31251 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: -0.4
• LOG S: -2.77
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6