N-[(3R,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 534573
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc3c(OCO3)cc2)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c23-16-11-22(10-13-3-4-17-18(8-13)26-12-25-17)7-5-15(16)21-19(24)14-2-1-6-20-9-14/h1-4,6,8-9,15-16,23H,5,7,10-12H2,(H,21,24)/t15-,16-/m1/s1
• InChIKey: WDCGZAVXCRIHKE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3578209
• LogD (pH = 7.4): 0.22708455
• Log P: 0.51410776
• 摩尔折射率: 94.8039 cm^3
• 极化性: 36.810688 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.21
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 4