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

• ChemBase编号: 562947
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: n1(ncc(c1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H37FN4O/c27-23-7-9-25(10-8-23)31-19-22(16-28-31)18-29(20-26-6-3-15-32-26)17-21-11-13-30(14-12-21)24-4-1-2-5-24/h7-10,16,19,21,24,26H,1-6,11-15,17-18,20H2
• InChIKey: QPTGQLRKAKLCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -1.8444589
• LogD (pH = 7.4): 0.65952903
• Log P: 4.4038606
• 摩尔折射率: 128.1158 cm^3
• 极化性: 49.918373 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: -4.22
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8