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

• ChemBase编号: 314451
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]([C@](CC1)(O)C)O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H25N3O3/c1-10-12(11(2)17(4)16-10)5-6-14(20)18-8-7-15(3,21)13(19)9-18/h13,19,21H,5-9H2,1-4H3/t13-,15-/m0/s1
• InChIKey: BSWGEMGNRFVFFE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (3S*,4S*)-4-methyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63941497
• LogD (pH = 7.4): -0.6369268
• Log P: -0.6368946
• 摩尔折射率: 91.6864 cm^3
• 极化性: 30.752344 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: 0.13
• LOG S: -2.77
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3