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

• ChemBase编号: 743859
• 分子式: C29H24FN5O
• 平均质量: 477.5321632
• 单一同位素质量: 477.19648863
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C29H24FN5O/c30-25-8-2-1-7-23(25)24-17-33-28(21-5-3-12-31-16-21)34-27(24)22-6-4-14-35(18-22)29(36)20-9-10-26-19(15-20)11-13-32-26/h1-3,5,7-13,15-17,22,32H,4,6,14,18H2
• InChIKey: QZNCUWCVUOYEMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.916693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8923573
• LogD (pH = 7.4): 4.9008684
• Log P: 4.900978
• 摩尔折射率: 147.5211 cm^3
• 极化性: 54.672146 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: 3.64
• LOG S: -7.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4