2-[(3-fluorophenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine

• ChemBase编号: 677103
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1(nccc1)Cc1ccc(CN2CC(OCC2)Cc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H24FN3O/c23-21-4-1-3-20(13-21)14-22-17-25(11-12-27-22)15-18-5-7-19(8-6-18)16-26-10-2-9-24-26/h1-10,13,22H,11-12,14-17H2
• InChIKey: GGHRAZYPDYMVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• 别名: 2-(3-fluorobenzyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3180008
• LogD (pH = 7.4): 3.8334386
• Log P: 4.064079
• 摩尔折射率: 116.4454 cm^3
• 极化性: 40.189983 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.42
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6