(3S,4R)-4-(3-methylthiophen-2-yl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-3-ol

• ChemBase编号: 725519
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N1(C(=O)c2nc3ncccc3cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C19H19N3O2S/c1-12-7-10-25-17(12)14-6-9-22(11-16(14)23)19(24)15-5-4-13-3-2-8-20-18(13)21-15/h2-5,7-8,10,14,16,23H,6,9,11H2,1H3/t14-,16-/m1/s1
• InChIKey: YAKFBWCYFAOFSR-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(1,8-naphthyridin-2-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6226153
• LogD (pH = 7.4): 2.6226172
• Log P: 2.6226175
• 摩尔折射率: 97.9514 cm^3
• 极化性: 37.321144 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2