2-[(3-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)morpholine

• ChemBase编号: 396740
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: N1(Cc2cnccc2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H19FN2O/c18-16-5-1-3-14(9-16)10-17-13-20(7-8-21-17)12-15-4-2-6-19-11-15/h1-6,9,11,17H,7-8,10,12-13H2
• InChIKey: YISOZMVXYYJSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)morpholine
• 别名: 2-(3-fluorobenzyl)-4-(3-pyridinylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4571583
• LogD (pH = 7.4): 2.6128647
• Log P: 2.694073
• 摩尔折射率: 80.7725 cm^3
• 极化性: 31.129953 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 2.62
• LOG S: -2.37
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4