6-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 617659
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1n(c2c(c1)cccc2)CCCNC1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H24N6/c22-14-17-6-7-21(24-15-17)26-12-8-19(9-13-26)23-10-3-11-27-20-5-2-1-4-18(20)16-25-27/h1-2,4-7,15-16,19,23H,3,8-13H2
• InChIKey: JDOLUWAWKIGDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[3-(indazol-1-yl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9670398
• LogD (pH = 7.4): -0.54711336
• Log P: 2.2663476
• 摩尔折射率: 118.7067 cm^3
• 极化性: 41.780903 Å^3
• 极化表面积: 69.77 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.68
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 6