3-(3-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 591890
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-25-15-6-2-4-13(10-15)17(24)14-5-3-9-23(11-14)19-16-7-8-20-18(16)21-12-22-19/h2,4,6-8,10,12,14H,3,5,9,11H2,1H3,(H,20,21,22)
• InChIKey: CKXZDYYDJJCJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (3-methoxyphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.456477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5997316
• LogD (pH = 7.4): 2.8773282
• Log P: 3.0440469
• 摩尔折射率: 97.0117 cm^3
• 极化性: 36.702072 Å^3
• 极化表面积: 71.11 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: 2.68
• LOG S: -3.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4