3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide

• ChemBase编号: 793751
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H20N4O3/c1-25-16-5-2-6-17(10-16)26-18-8-7-15(12-21-18)22-19(24)23-9-3-4-14(11-20)13-23/h2,5-8,10,12,14H,3-4,9,13H2,1H3,(H,22,24)
• InChIKey: VPBQOSQYJWAMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide
• 别名: 3-cyano-N-[6-(3-methoxyphenoxy)pyridin-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3311172
• LogD (pH = 7.4): 2.3311257
• Log P: 2.3311307
• 摩尔折射率: 97.4589 cm^3
• 极化性: 36.63499 Å^3
• 极化表面积: 87.48 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.62
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 4