4-[(3-methoxyphenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 735121
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-27-15-4-2-3-14(11-15)12-20(19(25)26)6-9-24(10-7-20)18-16-5-8-21-17(16)22-13-23-18/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: ZXEDJILHJITPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1514163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1197797
• LogD (pH = 7.4): 0.7139856
• Log P: 1.095294
• 摩尔折射率: 102.5456 cm^3
• 极化性: 39.009544 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.72
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5