4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase编号: 325239
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(c1cc(NCCC2=CCCCC2)ccn1)NCCO
• Canonical SMILES: OCCNC(=O)c1nccc(c1)NCCC1=CCCCC1
• InChI: InChI=1S/C16H23N3O2/c20-11-10-19-16(21)15-12-14(7-9-18-15)17-8-6-13-4-2-1-3-5-13/h4,7,9,12,20H,1-3,5-6,8,10-11H2,(H,17,18)(H,19,21)
• InChIKey: ICIUSEYZDOSOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-(2-hydroxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.531998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.99228925
• LogD (pH = 7.4): 1.0725982
• Log P: 1.0737349
• 摩尔折射率: 85.2633 cm^3
• 极化性: 31.47162 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.85
• LOG S: -3.75
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7