(3S,4R)-3-benzyl-1-(2-methoxypyridine-4-carbonyl)-4-methylpiperidin-4-ol

• ChemBase编号: 823513
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H24N2O3/c1-20(24)9-11-22(14-17(20)12-15-6-4-3-5-7-15)19(23)16-8-10-21-18(13-16)25-2/h3-8,10,13,17,24H,9,11-12,14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: HVYWBFSAWRZAEY-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(2-methoxypyridine-4-carbonyl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(2-methoxypyridine-4-carbonyl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(2-methoxyisonicotinoyl)-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1466591
• LogD (pH = 7.4): 2.1466842
• Log P: 2.1466846
• 摩尔折射率: 97.0245 cm^3
• 极化性: 37.160107 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.89
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4