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

• ChemBase编号: 717066
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H23N3O4/c24-16-6-3-14(4-7-16)5-8-19(26)23-11-9-17(18(25)13-23)22-20(27)15-2-1-10-21-12-15/h1-4,6-7,10,12,17-18,24-25H,5,8-9,11,13H2,(H,22,27)/t17-,18-/m1/s1
• InChIKey: YDMVFNLSUOCOPU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl}nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.65
• 极化表面积: 102.76 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.505239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36352015
• LogD (pH = 7.4): 0.36519903
• Log P: 0.3686387
• 摩尔折射率: 99.9994 cm^3
• 极化性: 38.321716 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5