(3S,4R)-1-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 651393
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cc(n2nnnc2)ccc1O
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(ccc1O)n1cnnn1)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)8-13-10-22(7-6-18(13,3)26)17(25)15-9-14(4-5-16(15)24)23-11-19-20-21-23/h4-5,9,11-13,24,26H,6-8,10H2,1-3H3/t13-,18+/m0/s1
• InChIKey: VOAMIJKRJFSVEO-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.629686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9088935
• LogD (pH = 7.4): 1.8845183
• Log P: 1.9092135
• 摩尔折射率: 100.3751 cm^3
• 极化性: 37.431824 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.36
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4