2-[(4-fluorophenyl)methyl]-4-(piperidin-4-ylmethyl)morpholine

• ChemBase编号: 493260
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(CC(OCC1)Cc1ccc(F)cc1)CC1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)CC1CCNCC1
• InChI: InChI=1S/C17H25FN2O/c18-16-3-1-14(2-4-16)11-17-13-20(9-10-21-17)12-15-5-7-19-8-6-15/h1-4,15,17,19H,5-13H2
• InChIKey: BYBNJERFQJJPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-(piperidin-4-ylmethyl)morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-(piperidin-4-ylmethyl)morpholine
• 别名: 2-(4-fluorobenzyl)-4-(4-piperidinylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.64896
• LogD (pH = 7.4): -1.4179682
• Log P: 2.2916312
• 摩尔折射率: 83.2912 cm^3
• 极化性: 32.44297 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.31
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4