2-{4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 621820
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(CN(Cc2c(c(c(cn2)C)OC)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C21H31N3O3/c1-15-11-22-20(17(3)21(15)26-4)14-23-8-9-24(18(12-23)7-10-25)13-19-6-5-16(2)27-19/h5-6,11,18,25H,7-10,12-14H2,1-4H3
• InChIKey: FUKYUFLZYRMYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9319282
• LogD (pH = 7.4): 1.4420204
• Log P: 1.9086391
• 摩尔折射率: 107.4984 cm^3
• 极化性: 41.371773 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.99
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7