2-{4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl}ethan-1-amine

• ChemBase编号: 791548
• 分子式: C14H21FN2O
• 平均质量: 252.3277432
• 单一同位素质量: 252.16379152
• SMILES: N1(Cc2c(cc(cc2)F)C)CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1ccc(cc1C)F
• InChI: InChI=1S/C14H21FN2O/c1-11-8-13(15)3-2-12(11)9-17-6-7-18-14(10-17)4-5-16/h2-3,8,14H,4-7,9-10,16H2,1H3
• InChIKey: VDKHESUVGPNGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl}ethanamine
• 别名: 2-[4-(4-fluoro-2-methylbenzyl)morpholin-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8793554
• LogD (pH = 7.4): -1.031113
• Log P: 1.6750084
• 摩尔折射率: 71.4182 cm^3
• 极化性: 27.646683 Å^3
• 极化表面积: 38.49 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: 1.23
• LOG S: -1.08
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4