(3S,4R)-3-methoxy-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-amine

• ChemBase编号: 725996
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)ccc1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H20N6O2/c1-10-17-18-19-21(10)12-5-3-4-11(8-12)15(22)20-7-6-13(16)14(9-20)23-2/h3-5,8,13-14H,6-7,9,16H2,1-2H3/t13-,14+/m1/s1
• InChIKey: MAAFODSPURGWQS-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3683894
• LogD (pH = 7.4): -2.2758045
• Log P: -0.40426308
• 摩尔折射率: 87.5355 cm^3
• 极化性: 32.81725 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.77
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 3