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

• ChemBase编号: 653863
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nnc1C1CCN(Cc2cc(OC)ccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-24-20(16-26-10-12-28-13-11-26)22-23-21(24)18-6-8-25(9-7-18)15-17-4-3-5-19(14-17)27-2/h3-5,14,18H,6-13,15-16H2,1-2H3
• InChIKey: VKCBLVVLSPHSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(3-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): -1.7987398
• LogD (pH = 7.4): 0.033754524
• Log P: 1.0905554
• 摩尔折射率: 112.3127 cm^3
• 极化性: 42.5979 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