6-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 582628
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: N1(c2nc(C#N)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H24N4/c1-15(2)16-8-10-17(11-9-16)22-19-6-4-12-24(14-19)20-7-3-5-18(13-21)23-20/h3,5,7-11,15,19,22H,4,6,12,14H2,1-2H3
• InChIKey: AKFJOPCEWYJHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.584338
• LogD (pH = 7.4): 4.6836686
• Log P: 4.685094
• 摩尔折射率: 99.6776 cm^3
• 极化性: 37.081318 Å^3
• 极化表面积: 51.95 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.0
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4