3-hydroxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide

• ChemBase编号: 349224
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C(=O)(c1ncccc1O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ncccc1O)C1CCN(CC1)C
• InChI: InChI=1S/C16H25N3O3/c1-18-10-6-13(7-11-18)19(9-4-12-22-2)16(21)15-14(20)5-3-8-17-15/h3,5,8,13,20H,4,6-7,9-12H2,1-2H3
• InChIKey: HJERJYJNNWTGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide
• 别名: 3-hydroxy-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4154925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6723833
• LogD (pH = 7.4): -0.11942365
• Log P: 0.011310595
• 摩尔折射率: 85.7418 cm^3
• 极化性: 32.79667 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6