4-[1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 501920
• 分子式: C26H31FN6O2
• 平均质量: 478.5617432
• 单一同位素质量: 478.24925248
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C26H31FN6O2/c1-18(31-13-15-35-16-14-31)20-8-11-32(12-9-20)25(34)22-17-29-33(19(22)2)26-28-10-7-24(30-26)21-5-3-4-6-23(21)27/h3-7,10,17-18,20H,8-9,11-16H2,1-2H3
• InChIKey: HWZPHRSCUQJEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-{1-[1-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58061635
• LogD (pH = 7.4): 2.3540351
• Log P: 3.173153
• 摩尔折射率: 133.7945 cm^3
• 极化性: 51.1898 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.79
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5