(1-{2-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase编号: 325473
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCn1ccnc1c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H29N3O2/c1-15-16(2)19(25-3)8-7-18(15)20-21-9-11-23(20)13-12-22-10-5-4-6-17(22)14-24/h7-9,11,17,24H,4-6,10,12-14H2,1-3H3
• InChIKey: IAXAFMMROXJGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{2-[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• 别名: (1-{2-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4639148
• LogD (pH = 7.4): 1.4571905
• Log P: 3.2110693
• 摩尔折射率: 111.6803 cm^3
• 极化性: 39.526005 Å^3
• 极化表面积: 50.52 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: 3.69
• LOG S: -3.85
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6