5-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 506534
• 分子式: C25H23FN4O
• 平均质量: 414.4747232
• 单一同位素质量: 414.1855896
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C25H23FN4O/c1-16-28-14-22(17-4-7-21(26)8-5-17)24(29-16)20-3-2-12-30(15-20)25(31)19-6-9-23-18(13-19)10-11-27-23/h4-11,13-14,20,27H,2-3,12,15H2,1H3
• InChIKey: LFQQJLXXFHTKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 5-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.916693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.291277
• LogD (pH = 7.4): 4.2914042
• Log P: 4.2914057
• 摩尔折射率: 118.8913 cm^3
• 极化性: 47.0258 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -7.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3