1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 639935
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C15H26N4O2/c1-5-12-10(2)17-19(11(12)3)9-15(20)18-7-6-13(16)14(8-18)21-4/h13-14H,5-9,16H2,1-4H3/t13-,14+/m1/s1
• InChIKey: QMPDIMMXHFDIEC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (3S*,4R*)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): -2.9938452
• LogD (pH = 7.4): -1.8991492
• Log P: -0.027570136
• 摩尔折射率: 93.2751 cm^3
• 极化性: 31.70801 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.1
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4