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

• ChemBase编号: 864811
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1(ncc(c1)CN1CC([C@](CC1)(O)COC)(C)C)c1cc(ccc1)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-16-6-5-7-18(10-16)23-13-17(11-21-23)12-22-9-8-20(24,15-25-4)19(2,3)14-22/h5-7,10-11,13,24H,8-9,12,14-15H2,1-4H3/t20-/m1/s1
• InChIKey: FJADMBVAKOGYEC-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1528105
• LogD (pH = 7.4): 1.9227277
• Log P: 2.6804104
• 摩尔折射率: 101.4203 cm^3
• 极化性: 39.69914 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.65
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5