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

• ChemBase编号: 657604
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(c2ncc(C#N)cc2)CCC(CC1)NCCc1ccc(cc1)O
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H22N4O/c20-13-16-3-6-19(22-14-16)23-11-8-17(9-12-23)21-10-7-15-1-4-18(24)5-2-15/h1-6,14,17,21,24H,7-12H2
• InChIKey: TZPJUCGVWPVADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(4-hydroxyphenyl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[2-(4-hydroxyphenyl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[2-(4-hydroxyphenyl)ethyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.849815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55751765
• LogD (pH = 7.4): 0.05377458
• Log P: 2.0929613
• 摩尔折射率: 95.8697 cm^3
• 极化性: 36.21191 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.1
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5