N-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 593431
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-6-5-8-19(15(14)2)28-13-20(26)24-11-9-16(18(25)12-24)23-21(27)17-7-3-4-10-22-17/h3-8,10,16,18,25H,9,11-13H2,1-2H3,(H,23,27)/t16-,18-/m1/s1
• InChIKey: CLXQJCUGQZKKTJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(2,3-dimethylphenoxy)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3228751
• LogD (pH = 7.4): 1.322892
• Log P: 1.3228922
• 摩尔折射率: 104.3681 cm^3
• 极化性: 40.084644 Å^3
• 极化表面积: 91.76 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: 0.95
• LOG S: -2.81
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5