4-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2,2-dimethylpropyl)morpholine

• ChemBase编号: 418284
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(CC(CN2CCOCC2)(C)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H32FN3O/c1-20(2,17-24-10-12-25-13-11-24)16-23-8-6-22(7-9-23)15-18-4-3-5-19(21)14-18/h3-5,14H,6-13,15-17H2,1-2H3
• InChIKey: BYGULRUKFGOIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2,2-dimethylpropyl)morpholine
• IUPAC传统名: 4-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2,2-dimethylpropyl)morpholine
• 别名: 4-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-2,2-dimethylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.226305
• LogD (pH = 7.4): 1.6151649
• Log P: 2.736243
• 摩尔折射率: 101.5855 cm^3
• 极化性: 39.57073 Å^3
• 极化表面积: 18.95 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: 1.65
• LOG S: -2.15
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6