(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 858282
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C17H31N3O2/c1-13(2)8-14-9-15(19-18-14)10-20-7-6-17(21,12-22-5)16(3,4)11-20/h9,13,21H,6-8,10-12H2,1-5H3,(H,18,19)/t17-/m1/s1
• InChIKey: ADPQUIHOUZXBHG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-ol
• 别名: (4S*)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.485359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1739571
• LogD (pH = 7.4): 1.6896125
• Log P: 1.9204979
• 摩尔折射率: 90.0059 cm^3
• 极化性: 34.944225 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.07
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6