1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 845104
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H21N5O3S/c1-13-6-8-28-19(13)16-5-7-23(10-17(16)25)18(26)11-27-15-4-2-3-14(9-15)24-12-20-21-22-24/h2-4,6,8-9,12,16-17,25H,5,7,10-11H2,1H3/t16-,17-/m1/s1
• InChIKey: XJEPDSGOWRHXEV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.35946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6719338
• LogD (pH = 7.4): 1.6719338
• Log P: 1.6719338
• 摩尔折射率: 107.2127 cm^3
• 极化性: 40.37962 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.11
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5