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

• ChemBase编号: 575482
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: c1(nnn(c1)C1CCN(C(Cc2c(F)cccc2)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1)Cc1ccccc1F
• InChI: InChI=1S/C21H28FN5O2/c1-16(14-17-4-2-3-5-19(17)22)25-8-6-18(7-9-25)27-15-20(23-24-27)21(28)26-10-12-29-13-11-26/h2-5,15-16,18H,6-14H2,1H3
• InChIKey: JOIGXJJXEQVFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-[(1-{1-[2-(2-fluorophenyl)-1-methylethyl]-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): -0.83813643
• LogD (pH = 7.4): 0.9018955
• Log P: 2.0847898
• 摩尔折射率: 120.3466 cm^3
• 极化性: 41.10652 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.56
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5