2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 737365
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(ccn1C)NC(=O)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C13H22N4O3/c1-3-13(20)5-7-17(8-10(13)18)9-12(19)14-11-4-6-16(2)15-11/h4,6,10,18,20H,3,5,7-9H2,1-2H3,(H,14,15,19)/t10-,13-/m1/s1
• InChIKey: BCRPCSSGWPHDPW-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.388982
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2754976
• LogD (pH = 7.4): -0.47496504
• Log P: -0.44436377
• 摩尔折射率: 87.5505 cm^3
• 极化性: 28.763754 Å^3
• 极化表面积: 90.62 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: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.56
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4