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

• ChemBase编号: 747855
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(nccc2)N)CC1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cccnc1N
• InChI: InChI=1S/C17H21N5O2/c18-16-12(4-3-8-20-16)10-22-9-6-13(15(23)11-22)21-17(24)14-5-1-2-7-19-14/h1-5,7-8,13,15,23H,6,9-11H2,(H2,18,20)(H,21,24)/t13-,15-/m1/s1
• InChIKey: VHWXRHJWRXDGDF-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077716
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0609493
• LogD (pH = 7.4): -0.4522978
• Log P: -0.17541622
• 摩尔折射率: 91.522 cm^3
• 极化性: 34.58026 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.88
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4