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

• ChemBase编号: 480703
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: N1(c2ncccc2Cl)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncccc1Cl
• InChI: InChI=1S/C16H17ClN4O2/c17-11-4-3-8-19-15(11)21-9-6-12(14(22)10-21)20-16(23)13-5-1-2-7-18-13/h1-5,7-8,12,14,22H,6,9-10H2,(H,20,23)/t12-,14-/m1/s1
• InChIKey: USXZWSSXDZTWLJ-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0658865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3623505
• LogD (pH = 7.4): 1.4233612
• Log P: 1.4242015
• 摩尔折射率: 87.5123 cm^3
• 极化性: 33.142025 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.34
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3