1-[(3R,4R)-4-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}oxolan-3-yl]piperidine

• ChemBase编号: 765031
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nnc(c1)c1c(Cn2nccc2)cccc1)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1n1nnc(c1)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H26N6O/c1-4-10-25(11-5-1)20-15-28-16-21(20)27-14-19(23-24-27)18-8-3-2-7-17(18)13-26-12-6-9-22-26/h2-3,6-9,12,14,20-21H,1,4-5,10-11,13,15-16H2/t20-,21-/m0/s1
• InChIKey: XAPNXYHXYQXDBW-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}oxolan-3-yl]piperidine
• IUPAC传统名: 1-[(3R,4R)-4-{4-[2-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}oxolan-3-yl]piperidine
• 别名: 1-((3R*,4R*)-4-{4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}tetrahydrofuran-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.006241102
• LogD (pH = 7.4): 1.7326572
• Log P: 2.9756832
• 摩尔折射率: 130.1746 cm^3
• 极化性: 42.63239 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.29
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5