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

• ChemBase编号: 708234
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc(cc2)C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C22H33N5O/c1-17-4-5-20(18(2)14-17)15-26-8-6-19(7-9-26)22-24-23-21(25(22)3)16-27-10-12-28-13-11-27/h4-5,14,19H,6-13,15-16H2,1-3H3
• InChIKey: GPOXKENNUPSNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(2,4-dimethylbenzyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0055438
• LogD (pH = 7.4): 0.6512122
• Log P: 2.2750695
• 摩尔折射率: 115.9319 cm^3
• 极化性: 43.610912 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: 2.52
• LOG S: -3.14
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5