4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine

• ChemBase编号: 660359
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)COC)CC1)c1cc(F)ccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-27-12-17-10-19(23-13-22-17)26-7-5-14(6-8-26)20-18(11-24-25-20)15-3-2-4-16(21)9-15/h2-4,9-11,13-14H,5-8,12H2,1H3,(H,24,25)
• InChIKey: VDRLYIMHEALPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine
• 别名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.348424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.903966
• LogD (pH = 7.4): 2.916669
• Log P: 2.9168334
• 摩尔折射率: 104.2894 cm^3
• 极化性: 39.44541 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.03
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5