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

• ChemBase编号: 425621
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN5O3/c21-17-6-2-1-4-15(17)13-26-14-18(22-23-26)20(28)25-7-3-5-16(12-25)19(27)24-8-10-29-11-9-24/h1-2,4,6,14,16H,3,5,7-13H2
• InChIKey: AXCRSLBLJCDQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-3-carbonyl)morpholine
• 别名: 4-[(1-{[1-(2-fluorobenzyl)-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): 1.2221746
• LogD (pH = 7.4): 1.222175
• Log P: 1.222175
• 摩尔折射率: 115.5652 cm^3
• 极化性: 39.099297 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: 0.84
• LOG S: -1.94
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4