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

• ChemBase编号: 365732
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-2-16-20-8-10-22(16)12-17(25)23-9-6-13(15(24)11-23)21-18(26)14-5-3-4-7-19-14/h3-5,7-8,10,13,15,24H,2,6,9,11-12H2,1H3,(H,21,26)/t13-,15-/m1/s1
• InChIKey: OWTIOKNAIMDDLG-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.599936
• LogD (pH = 7.4): -0.7927319
• Log P: -0.6174727
• 摩尔折射率: 94.7416 cm^3
• 极化性: 36.3275 Å^3
• 极化表面积: 100.35 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: -0.99
• LOG S: -2.27
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5