(5-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 701131
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nnc1CO)C1CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C20H26N4O3/c1-23-19(12-25)21-22-20(23)15-5-7-24(8-6-15)11-14-9-16-10-17(26-2)3-4-18(16)27-13-14/h3-4,9-10,15,25H,5-8,11-13H2,1-2H3
• InChIKey: LUVVDORAHFRIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9824424
• LogD (pH = 7.4): -0.21333009
• Log P: 0.5337209
• 摩尔折射率: 106.0886 cm^3
• 极化性: 39.67506 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.5
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5