3-hydroxy-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 822592
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)NCCC2CN(C3CCN(CC3)C)CCC2)ncccc1O
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CCNC(=O)c1ncccc1O
• InChI: InChI=1S/C19H30N4O2/c1-22-12-7-16(8-13-22)23-11-3-4-15(14-23)6-10-21-19(25)18-17(24)5-2-9-20-18/h2,5,9,15-16,24H,3-4,6-8,10-14H2,1H3,(H,21,25)
• InChIKey: IUXYLWRDSWXFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-[2-(1'-methyl-1,4'-bipiperidin-3-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6862087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.923546
• LogD (pH = 7.4): 0.102414474
• Log P: 0.63485575
• 摩尔折射率: 99.8063 cm^3
• 极化性: 38.412186 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5