N-[(3-methoxyphenyl)methyl]-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase编号: 464678
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H27N5O2/c1-29-18-6-2-4-17(12-18)13-24-20(28)8-7-16-5-3-11-27(14-16)22-19-9-10-23-21(19)25-15-26-22/h2,4,6,9-10,12,15-16H,3,5,7-8,11,13-14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: DDNUGCHXDFCJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.556265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4859354
• LogD (pH = 7.4): 2.791487
• Log P: 2.9862306
• 摩尔折射率: 113.7792 cm^3
• 极化性: 43.381706 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.02
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7