4-(1-{1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 641515
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(c3c(F)cccc3)cc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1F)N1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H26FN5O3/c26-22-4-2-1-3-21(22)18-5-7-19(8-6-18)24(32)29-11-9-20(10-12-29)31-17-23(27-28-31)25(33)30-13-15-34-16-14-30/h1-8,17,20H,9-16H2
• InChIKey: ZLBSKVIHGGRZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-[(1-{1-[(2'-fluoro-4-biphenylyl)carbonyl]-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): 2.3833742
• LogD (pH = 7.4): 2.3833745
• Log P: 2.3833745
• 摩尔折射率: 136.6381 cm^3
• 极化性: 47.964527 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: 1.07
• LOG S: -5.08
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4