1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 543443
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: N1(C(=O)CCn2nc(cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCn1ccc(n1)C
• InChI: InChI=1S/C13H21N3O3/c1-10-3-6-16(14-10)7-4-12(18)15-8-5-13(2,19)11(17)9-15/h3,6,11,17,19H,4-5,7-9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: DNJQEJZRJWCJRJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-4-methyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2048517
• LogD (pH = 7.4): -1.2037908
• Log P: -1.2037768
• 摩尔折射率: 81.4121 cm^3
• 极化性: 27.24365 Å^3
• 极化表面积: 78.59 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: 2
• Log P: -0.24
• LOG S: -2.25
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3