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

• ChemBase编号: 684194
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2c(C)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1C)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O/c1-17-6-3-4-7-18(17)14-26-9-5-8-19(15-26)21-23-22-20(24(21)2)16-25-10-12-27-13-11-25/h3-4,6-7,19H,5,8-16H2,1-2H3
• InChIKey: NORLGUPWIWYOGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4672943
• LogD (pH = 7.4): 0.047961634
• Log P: 1.9175555
• 摩尔折射率: 110.7367 cm^3
• 极化性: 41.84569 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.16
• LOG S: -2.73
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5