4-{4-[(4-methoxypyridin-2-yl)amino]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 4655
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1cc(C#N)ccc1C(=O)N1CCC(CC1)Nc1cc(ccn1)OC
• Canonical SMILES: COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxypyridin-2-yl)amino]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 4-{4-[(4-methoxypyridin-2-yl)amino]piperidine-1-carbonyl}benzonitrile
• 别名: 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

登记号

• PubChem SID: 99443473; 160968087
• PubChem CID: 9797857

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18009098
• LogD (pH = 7.4): 1.0020766
• Log P: 1.6291089
• 摩尔折射率: 96.986 cm^3
• 极化性: 35.8258 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -3.72
• 溶解度: 6.46e-02 g/l

详细说明

DrugBank - DB07002

Drug information: experimental