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

• ChemBase编号: 554948
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H24FN5O/c22-17-4-1-16(2-5-17)13-24-19(28)6-3-15-8-11-27(12-9-15)21-18-7-10-23-20(18)25-14-26-21/h1-2,4-5,7,10,14-15H,3,6,8-9,11-13H2,(H,24,28)(H,23,25,26)
• InChIKey: FSRRKIOYCZXHEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.540341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7072769
• LogD (pH = 7.4): 3.0133154
• Log P: 3.20865
• 摩尔折射率: 107.6094 cm^3
• 极化性: 40.522697 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6