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

• ChemBase编号: 315035
• 分子式: C29H24FN5O
• 平均质量: 477.5321632
• 单一同位素质量: 477.19648863
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3c(F)cccc3)c3cnccc3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C29H24FN5O/c30-24-11-3-2-10-22(24)23-17-32-28(20-8-5-13-31-16-20)34-27(23)21-9-6-14-35(18-21)29(36)26-15-19-7-1-4-12-25(19)33-26/h1-5,7-8,10-13,15-17,21,33H,6,9,14,18H2
• InChIKey: DHRBHKSQKBHNDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.329267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.767985
• LogD (pH = 7.4): 4.7764916
• Log P: 4.7766056
• 摩尔折射率: 147.3986 cm^3
• 极化性: 54.679623 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.74
• LOG S: -7.53
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4