2-(4-fluoropiperidin-1-yl)-4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidine

• ChemBase编号: 638894
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(N2CCC(CC2)F)ncc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CCC(CC1)F
• InChI: InChI=1S/C19H20FN5O/c1-26-17-4-2-3-16(11-17)25-13-14(12-22-25)18-5-8-21-19(23-18)24-9-6-15(20)7-10-24/h2-5,8,11-13,15H,6-7,9-10H2,1H3
• InChIKey: VMIRKVHUOOTDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoropiperidin-1-yl)-4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidine
• IUPAC传统名: 2-(4-fluoropiperidin-1-yl)-4-[1-(3-methoxyphenyl)pyrazol-4-yl]pyrimidine
• 别名: 2-(4-fluoro-1-piperidinyl)-4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0054445
• LogD (pH = 7.4): 3.0069208
• Log P: 3.0069396
• 摩尔折射率: 98.7182 cm^3
• 极化性: 38.385582 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.15
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4