({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 791679
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1(nccc1)c1cc(CN(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cccc(c1)n1cccn1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN4O/c1-32-17-16-30(20-23-6-4-8-25(18-23)31-13-5-12-28-31)19-22-10-14-29(15-11-22)21-24-7-2-3-9-26(24)27/h2-9,12-13,18,22H,10-11,14-17,19-21H2,1H3
• InChIKey: HZMFJHKICZGJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-[3-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.830221
• LogD (pH = 7.4): 1.055457
• Log P: 4.3080673
• 摩尔折射率: 129.104 cm^3
• 极化性: 49.927616 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.75
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9