(3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 741844
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [C@]1([C@@H](CN(Cc2c(Cn3nccc3)cccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H31N3O2/c1-18-15-24(12-9-22(18,26)21-7-13-27-14-8-21)16-19-5-2-3-6-20(19)17-25-11-4-10-23-25/h2-6,10-11,18,21,26H,7-9,12-17H2,1H3/t18-,22+/m1/s1
• InChIKey: XUQFTPCTEPMANL-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0196577
• LogD (pH = 7.4): 0.5453368
• Log P: 2.2099144
• 摩尔折射率: 119.4405 cm^3
• 极化性: 41.967136 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: 1.58
• LOG S: -2.23
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5