(3S,4R)-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 383890
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1nc2c(n1C)ccc(C(=O)N1C[C@H]([C@H](c3c(ccs3)C)CC1)O)c2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H20N4O2S/c1-11-6-8-25-17(11)13-5-7-22(10-16(13)23)18(24)12-3-4-15-14(9-12)19-20-21(15)2/h3-4,6,8-9,13,16,23H,5,7,10H2,1-2H3/t13-,16-/m1/s1
• InChIKey: DKTIETQVRXEGOZ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4234917
• LogD (pH = 7.4): 2.4234927
• Log P: 2.4234927
• 摩尔折射率: 108.2023 cm^3
• 极化性: 37.47541 Å^3
• 极化表面积: 71.25 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: 1.66
• LOG S: -3.21
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2