N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 837392
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-17-13-23(18(25)4-3-14-2-1-8-21-12-14)11-7-16(17)22-19(26)15-5-9-20-10-6-15/h1-2,5-6,8-10,12,16-17,24H,3-4,7,11,13H2,(H,22,26)/t16-,17-/m1/s1
• InChIKey: BAZHVNPIMRKECZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64046466
• LogD (pH = 7.4): -0.54682976
• Log P: -0.5454684
• 摩尔折射率: 95.8616 cm^3
• 极化性: 36.815075 Å^3
• 极化表面积: 95.42 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: -0.77
• LOG S: -1.14
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5