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

• ChemBase编号: 407134
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(C(=O)CCc2c[nH]nc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCc1c[nH]nc1
• InChI: InChI=1S/C12H19N3O3/c1-12(18)4-5-15(8-10(12)16)11(17)3-2-9-6-13-14-7-9/h6-7,10,16,18H,2-5,8H2,1H3,(H,13,14)/t10-,12+/m0/s1
• InChIKey: SJBJXYWVDOKWFK-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: -0.64
• LOG S: -1.81
• 极化表面积: 89.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.408336
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.091645
• LogD (pH = 7.4): -1.0915043
• Log P: -1.0915022
• 摩尔折射率: 66.7292 cm^3
• 极化性: 25.489408 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3