1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 792305
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-19(2,23-10-12-25-13-11-23)18(24)22-8-6-21(7-9-22)15-16-4-3-5-17(20)14-16/h3-5,14H,6-13,15H2,1-2H3
• InChIKey: JMATXPKFIQWADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34039724
• LogD (pH = 7.4): 1.7474977
• Log P: 1.8058866
• 摩尔折射率: 96.8491 cm^3
• 极化性: 37.4238 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4