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

• ChemBase编号: 467440
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc3c(OCCO3)cc2)CC1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O4/c24-17-13-23(12-14-4-5-18-19(11-14)27-10-9-26-18)8-6-15(17)22-20(25)16-3-1-2-7-21-16/h1-5,7,11,15,17,24H,6,8-10,12-13H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: DMGWTYXITJEPEG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0940362
• LogD (pH = 7.4): 0.49453568
• Log P: 0.78985715
• 摩尔折射率: 99.6224 cm^3
• 极化性: 38.654064 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: 0.07
• LOG S: -3.26
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 4