(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 498624
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cn(nc1)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C14H23N3O3/c1-13(2)9-17(6-5-14(13,19)10-20-4)12(18)11-7-15-16(3)8-11/h7-8,19H,5-6,9-10H2,1-4H3/t14-/m1/s1
• InChIKey: JHHAESIUTHOVHE-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1-methylpyrazole-4-carbonyl)piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13438755
• LogD (pH = 7.4): -0.13437425
• Log P: -0.13437375
• 摩尔折射率: 87.2499 cm^3
• 极化性: 28.941479 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.62
• LOG S: -2.03
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3