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

• ChemBase编号: 716810
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O4/c25-16-8-11-24(12-9-16)20-6-5-15(13-23-20)21(26)22-10-7-17-14-27-18-3-1-2-4-19(18)28-17/h1-6,13,16-17,25H,7-12,14H2,(H,22,26)
• InChIKey: JKZGWRFULQRWQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1956872
• LogD (pH = 7.4): 1.2837744
• Log P: 1.285031
• 摩尔折射率: 105.9246 cm^3
• 极化性: 40.11086 Å^3
• 极化表面积: 83.92 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: 2.18
• LOG S: -5.59
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5