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

• ChemBase编号: 529568
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: N1(c2nccc(C#N)c2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H17N5O2/c18-10-12-4-7-20-16(9-12)22-8-5-13(15(23)11-22)21-17(24)14-3-1-2-6-19-14/h1-4,6-7,9,13,15,23H,5,8,11H2,(H,21,24)/t13-,15-/m1/s1
• InChIKey: NPVDBBWIQPNSRP-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6760541
• LogD (pH = 7.4): 0.6762504
• Log P: 0.676253
• 摩尔折射率: 88.4291 cm^3
• 极化性: 33.063946 Å^3
• 极化表面积: 102.14 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: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.56
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 3