N-[(3R,4R)-3-hydroxy-1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 408184
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H23N3O4/c1-27-16-4-2-3-14(11-16)12-19(25)23-10-7-17(18(24)13-23)22-20(26)15-5-8-21-9-6-15/h2-6,8-9,11,17-18,24H,7,10,12-13H2,1H3,(H,22,26)/t17-,18-/m1/s1
• InChIKey: LCYYKWROEUEJCS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.066879556
• LogD (pH = 7.4): 0.06992496
• Log P: 0.06996409
• 摩尔折射率: 99.8807 cm^3
• 极化性: 38.38986 Å^3
• 极化表面积: 91.76 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: 0.13
• LOG S: -3.31
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5