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

• ChemBase编号: 862286
• 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)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O4/c24-17-13-23(12-14-3-4-18-19(10-14)27-9-8-26-18)7-5-16(17)22-20(25)15-2-1-6-21-11-15/h1-4,6,10-11,16-17,24H,5,7-9,12-13H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: NMDKVJWUXRRQDE-IAGOWNOFSA-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-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.502868
• LogD (pH = 7.4): 0.099069975
• Log P: 0.40400684
• 摩尔折射率: 99.9944 cm^3
• 极化性: 38.649223 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
• Acid pKa: 13.735836
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6