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

• ChemBase编号: 393963
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(nccc1)c1ccc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H27N3O2/c1-16-14-21(12-8-19(16,23)9-13-24-2)15-17-4-6-18(7-5-17)22-11-3-10-20-22/h3-7,10-11,16,23H,8-9,12-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: XWACLWSKAGDAGC-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4592993
• LogD (pH = 7.4): 0.14061733
• Log P: 1.7345972
• 摩尔折射率: 96.9016 cm^3
• 极化性: 37.933125 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.3
• LOG S: -1.71
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6