6-(4-hydroxypiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 597755
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C19H30N4O2/c1-22-11-3-2-4-16(22)7-10-20-19(25)15-5-6-18(21-14-15)23-12-8-17(24)9-13-23/h5-6,14,16-17,24H,2-4,7-13H2,1H3,(H,20,25)
• InChIKey: YLQAUAIUNPYYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxypiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-hydroxypiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(4-hydroxy-1-piperidinyl)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.510015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.52765
• LogD (pH = 7.4): -0.95727134
• Log P: 0.8391882
• 摩尔折射率: 101.0393 cm^3
• 极化性: 38.03399 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.83
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5