N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 844258
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(c2c(CNC(=O)c3cc4c(OCO4)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c23-15-4-2-8-22(11-15)18-14(3-1-7-20-18)10-21-19(24)13-5-6-16-17(9-13)26-12-25-16/h1,3,5-7,9,15,23H,2,4,8,10-12H2,(H,21,24)
• InChIKey: KUPLWJQROGPMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.373711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97577184
• LogD (pH = 7.4): 1.6325421
• Log P: 1.6555603
• 摩尔折射率: 96.5013 cm^3
• 极化性: 36.431843 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 4