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

• ChemBase编号: 755941
• 分子式: C30H27N5O
• 平均质量: 473.56828
• 单一同位素质量: 473.22156051
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)c1ccncc1
• InChI: InChI=1S/C30H27N5O/c1-20-3-2-4-23(17-20)26-19-33-29(22-7-12-31-13-8-22)34-28(26)21-10-15-35(16-11-21)30(36)25-5-6-27-24(18-25)9-14-32-27/h2-9,12-14,17-19,21,32H,10-11,15-16H2,1H3
• InChIKey: AGQPKZAFDBDILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.916987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1052585
• LogD (pH = 7.4): 5.107842
• Log P: 5.107875
• 摩尔折射率: 152.4999 cm^3
• 极化性: 56.85984 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: 3.84
• LOG S: -8.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4