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

• ChemBase编号: 793236
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O/c1-17-5-3-6-18(13-17)14-26-8-4-7-19(15-26)21-23-22-20(24(21)2)16-25-9-11-27-12-10-25/h3,5-6,13,19H,4,7-12,14-16H2,1-2H3
• InChIKey: XYGUHPJGZKMALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({4-methyl-5-[1-(3-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): -1.4057863
• LogD (pH = 7.4): 0.19990076
• Log P: 1.9175555
• 摩尔折射率: 110.7367 cm^3
• 极化性: 41.845467 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