4-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 715758
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H27N5O3/c1-16-5-2-3-6-17(16)14-26-15-19(22-23-26)21(28)25-8-4-7-18(13-25)20(27)24-9-11-29-12-10-24/h2-3,5-6,15,18H,4,7-14H2,1H3
• InChIKey: GFPFAAMTUJMXCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5928941
• LogD (pH = 7.4): 1.5928944
• Log P: 1.5928944
• 摩尔折射率: 120.39 cm^3
• 极化性: 41.121677 Å^3
• 极化表面积: 80.56 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: 1.14
• LOG S: -1.93
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4