5-fluoro-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 381633
• 分子式: C26H25FN4O
• 平均质量: 428.5013032
• 单一同位素质量: 428.20123966
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C26H25FN4O/c1-16-5-3-6-18(11-16)22-14-28-17(2)29-25(22)19-7-4-10-31(15-19)26(32)24-13-20-12-21(27)8-9-23(20)30-24/h3,5-6,8-9,11-14,19,30H,4,7,10,15H2,1-2H3
• InChIKey: UFTOLAKDVBCJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.40084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6667147
• LogD (pH = 7.4): 4.666835
• Log P: 4.66684
• 摩尔折射率: 123.81 cm^3
• 极化性: 48.800915 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: 4.1
• LOG S: -7.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3