[(1-cyclopentylpiperidin-4-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 559510
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H37FN4O/c27-23-9-7-21(8-10-23)26-22(16-28-29-26)18-30(19-25-6-3-15-32-25)17-20-11-13-31(14-12-20)24-4-1-2-5-24/h7-10,16,20,24-25H,1-6,11-15,17-19H2,(H,28,29)
• InChIKey: RPWWUWYKWALWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.12
• 极化表面积: 44.39 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.501397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0353646
• LogD (pH = 7.4): 0.2496701
• Log P: 4.655302
• 摩尔折射率: 128.2057 cm^3
• 极化性: 50.6029 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8