(3S,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-methoxypiperidin-4-amine

• ChemBase编号: 617496
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C13H22N4O2/c1-4-17-9(2)7-11(15-17)13(18)16-6-5-10(14)12(8-16)19-3/h7,10,12H,4-6,8,14H2,1-3H3/t10-,12+/m1/s1
• InChIKey: IRGYSHQOWVDHJS-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-methoxypiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.158802
• LogD (pH = 7.4): -2.0662136
• Log P: -0.19467248
• 摩尔折射率: 84.5896 cm^3
• 极化性: 27.911217 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.03
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3