5-hydroxy-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 861802
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N(C(=O)c1ncc(cc1)O)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C17H19N3O3/c21-14-3-4-16(19-10-14)17(22)20(12-15-2-1-9-23-15)11-13-5-7-18-8-6-13/h3-8,10,15,21H,1-2,9,11-12H2
• InChIKey: IGYDDNDJMUKKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 5-hydroxy-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8182216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9495832
• LogD (pH = 7.4): 0.9222852
• Log P: 1.0612406
• 摩尔折射率: 85.0922 cm^3
• 极化性: 32.598305 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.18
• LOG S: -1.65
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5