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

• ChemBase编号: 349604
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O/c1-17-4-3-5-18(14-17)15-25-8-6-19(7-9-25)21-23-22-20(24(21)2)16-26-10-12-27-13-11-26/h3-5,14,19H,6-13,15-16H2,1-2H3
• InChIKey: YMYYLIHSQUQPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({4-methyl-5-[1-(3-methylbenzyl)piperidin-4-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): -1.4449041
• LogD (pH = 7.4): 0.27204838
• Log P: 1.761648
• 摩尔折射率: 110.8907 cm^3
• 极化性: 41.84577 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: 2.06
• LOG S: -2.65
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5