6-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 700428
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: N1(c2ncc(C#N)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4/c1-14-5-7-17(10-15(14)2)22-18-4-3-9-23(13-18)19-8-6-16(11-20)12-21-19/h5-8,10,12,18,22H,3-4,9,13H2,1-2H3
• InChIKey: BROIMVGAFPIWAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9310894
• LogD (pH = 7.4): 4.0788274
• Log P: 4.081077
• 摩尔折射率: 95.9412 cm^3
• 极化性: 35.153095 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.88
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 3