5-(4-fluorophenyl)-2-methyl-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 404069
• 分子式: C26H24FN5O
• 平均质量: 441.5000632
• 单一同位素质量: 441.19648863
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C26H24FN5O/c1-18-28-16-24(19-8-10-22(27)11-9-19)25(30-18)21-6-3-13-31(17-21)26(33)20-5-2-7-23(15-20)32-14-4-12-29-32/h2,4-5,7-12,14-16,21H,3,6,13,17H2,1H3
• InChIKey: IDAZCNFWSWKQNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.884968 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1663246
• LogD (pH = 7.4): 4.1665077
• Log P: 4.1665096
• 摩尔折射率: 126.1665 cm^3

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -7.29