N-[(3R,4R)-3-hydroxy-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 482856
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H21N3O5/c1-25-11-13-2-3-16(26-13)18(24)21-9-6-14(15(22)10-21)20-17(23)12-4-7-19-8-5-12/h2-5,7-8,14-15,22H,6,9-11H2,1H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: OEFZJLYPQWNUKE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[5-(methoxymethyl)-2-furoyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89959
• LogD (pH = 7.4): -0.89654464
• Log P: -0.89650553
• 摩尔折射率: 93.2016 cm^3
• 极化性: 35.142754 Å^3
• 极化表面积: 104.9 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: 6
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.21
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 5