6-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 373579
• 分子式: C30H27N5O
• 平均质量: 473.56828
• 单一同位素质量: 473.22156051
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H27N5O/c1-20-5-2-3-7-25(20)26-19-33-29(24-6-4-13-31-18-24)34-28(26)22-11-15-35(16-12-22)30(36)23-9-8-21-10-14-32-27(21)17-23/h2-10,13-14,17-19,22,32H,11-12,15-16H2,1H3
• InChIKey: ADXOVCIUEQFGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({4-[5-(2-methylphenyl)-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.057131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0991616
• LogD (pH = 7.4): 5.107764
• Log P: 5.107875
• 摩尔折射率: 152.4999 cm^3
• 极化性: 56.864445 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -7.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4