4-[(5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 598258
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nnc1C1CCN(Cc2c(OC)cccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-24-20(16-26-11-13-28-14-12-26)22-23-21(24)17-7-9-25(10-8-17)15-18-5-3-4-6-19(18)27-2/h3-6,17H,7-16H2,1-2H3
• InChIKey: CIGDXRAZSPGCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(2-methoxybenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6873375
• LogD (pH = 7.4): 0.15604448
• Log P: 1.0905554
• 摩尔折射率: 112.3127 cm^3
• 极化性: 42.59811 Å^3
• 极化表面积: 55.65 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.29
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6