4-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase编号: 411014
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(c2cc(C(=O)NCCO)ncc2)CC(O)(CCC1)CC
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N1CCCC(C1)(O)CC
• InChI: InChI=1S/C15H23N3O3/c1-2-15(21)5-3-8-18(11-15)12-4-6-16-13(10-12)14(20)17-7-9-19/h4,6,10,19,21H,2-3,5,7-9,11H2,1H3,(H,17,20)
• InChIKey: QMKFTVBWKZREMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(3-ethyl-3-hydroxypiperidin-1-yl)-N-(2-hydroxyethyl)pyridine-2-carboxamide
• 别名: 4-(3-ethyl-3-hydroxy-1-piperidinyl)-N-(2-hydroxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15072441
• LogD (pH = 7.4): 0.21140616
• Log P: 0.21224351
• 摩尔折射率: 80.8908 cm^3
• 极化性: 30.521452 Å^3
• 极化表面积: 85.69 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: 3
• Log P: -1.94
• LOG S: -0.99
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5