N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine

• ChemBase编号: 828589
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c12nc(cc(c1cc[nH]2)Cl)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Clc1cc(NC2CCCN(C2)Cc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20ClN5/c19-16-9-17(23-18-15(16)5-7-21-18)22-14-4-2-8-24(12-14)11-13-3-1-6-20-10-13/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H2,21,22,23)
• InChIKey: FEEPRQHBJDIOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• 别名: 4-chloro-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.416351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26291844
• LogD (pH = 7.4): 2.0433803
• Log P: 2.8840876
• 摩尔折射率: 97.9383 cm^3
• 极化性: 37.528656 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -1.82
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4