(3S,4R)-4-(3-methylthiophen-2-yl)-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-3-ol

• ChemBase编号: 494843
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(N2CCOCC2)nccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H25N3O3S/c1-14-5-12-27-18(14)15-4-7-23(13-17(15)24)20(25)16-3-2-6-21-19(16)22-8-10-26-11-9-22/h2-3,5-6,12,15,17,24H,4,7-11,13H2,1H3/t15-,17-/m1/s1
• InChIKey: VOSACDVLADIBDC-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1074054
• LogD (pH = 7.4): 2.2361708
• Log P: 2.2381089
• 摩尔折射率: 106.6459 cm^3
• 极化性: 39.875473 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3