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

• ChemBase编号: 691395
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(c2ncc(C#N)cc2)CCC(NCc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H21N5/c21-12-15-4-5-20(24-13-15)25-10-7-17(8-11-25)23-14-16-2-1-3-19-18(16)6-9-22-19/h1-6,9,13,17,22-23H,7-8,10-11,14H2
• InChIKey: BJSPXTDWOGGQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.341259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4371825
• LogD (pH = 7.4): 0.28174832
• Log P: 2.7811642
• 摩尔折射率: 100.2203 cm^3
• 极化性: 39.086872 Å^3
• 极化表面积: 67.74 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: 2.78
• LOG S: -3.25
• 极化表面积: 67.74 Å^2
• 可自由旋转的化学键: 4