2-(2-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase编号: 616494
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c2c(c(CN3CC(CCC3)C)cc(c2)C)C)n(ccn1)CCO
• Canonical SMILES: OCCn1ccnc1c1cc(C)cc(c1C)CN1CCCC(C1)C
• InChI: InChI=1S/C20H29N3O/c1-15-5-4-7-22(13-15)14-18-11-16(2)12-19(17(18)3)20-21-6-8-23(20)9-10-24/h6,8,11-12,15,24H,4-5,7,9-10,13-14H2,1-3H3
• InChIKey: YOEOPTAYYIFIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}imidazol-1-yl)ethanol
• 别名: 2-(2-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}-1H-imidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.457249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3323566
• LogD (pH = 7.4): 1.3368533
• Log P: 3.5966985
• 摩尔折射率: 110.5421 cm^3
• 极化性: 38.867496 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.1
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5