{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 526265
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(ccn1)C)C(C1CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)O
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H27N3O3/c1-23-10-7-22-21(23)20(25)16-5-8-24(9-6-16)13-15-11-17-12-18(26-2)3-4-19(17)27-14-15/h3-4,7,10-12,16,20,25H,5-6,8-9,13-14H2,1-2H3
• InChIKey: ZWGWGBYCRMINBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0616384
• LogD (pH = 7.4): 0.9438588
• Log P: 1.5838451
• 摩尔折射率: 105.7198 cm^3
• 极化性: 40.623188 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.06
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5