[(1-cyclopentylpiperidin-4-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 462509
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)n1cccn1
• InChI: InChI=1S/C26H37FN4O/c27-23-8-9-26(31-13-4-12-28-31)22(17-23)19-29(20-25-7-3-16-32-25)18-21-10-14-30(15-11-21)24-5-1-2-6-24/h4,8-9,12-13,17,21,24-25H,1-3,5-7,10-11,14-16,18-20H2
• InChIKey: ULYAXOCSZGGIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1888845
• LogD (pH = 7.4): 0.18811786
• Log P: 4.4038606
• 摩尔折射率: 128.1158 cm^3
• 极化性: 49.919098 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.32
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8