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

• ChemBase编号: 589512
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccc(c2)C)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cc(C)ccc1C)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-16-3-4-17(2)18(13-16)14-24-7-5-19(6-8-24)26-15-20(22-23-26)21(27)25-9-11-28-12-10-25/h3-4,13,15,19H,5-12,14H2,1-2H3
• InChIKey: YABWUURTBXHKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93100005
• LogD (pH = 7.4): 0.6681094
• Log P: 2.2636943
• 摩尔折射率: 121.0388 cm^3
• 极化性: 41.327652 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.64
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4