1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 817930
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2C[C@@H]([C@@H](CC2)N)OC)cc1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H22N6O2/c1-11-18-19-20-22(11)13-5-3-12(4-6-13)9-16(23)21-8-7-14(17)15(10-21)24-2/h3-6,14-15H,7-10,17H2,1-2H3/t14-,15+/m1/s1
• InChIKey: NQTRERVMKRWMEI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (3S*,4R*)-3-methoxy-1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3882256
• LogD (pH = 7.4): -2.29565
• Log P: -0.4240977
• 摩尔折射率: 91.5869 cm^3
• 极化性: 34.8626 Å^3
• 极化表面积: 99.16 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: 1
• Log P: -0.23
• LOG S: -2.72
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4