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

• ChemBase编号: 675408
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(nc2c(c1)cccn2)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C20H21N3O2S/c1-12-6-9-26-18(12)15-5-8-23(11-17(15)24)20(25)16-10-14-4-3-7-21-19(14)22-13(16)2/h3-4,6-7,9-10,15,17,24H,5,8,11H2,1-2H3/t15-,17-/m1/s1
• InChIKey: NEHMECDLFPVQLS-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.368134
• LogD (pH = 7.4): 2.3681371
• Log P: 2.3681374
• 摩尔折射率: 102.9149 cm^3
• 极化性: 39.079044 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: 2.06
• LOG S: -3.64
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2