4-(2-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 714116
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)N2CCN(CC2)CCN2CCOCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C20H28FN3O2/c21-18-3-1-17(2-4-18)20(5-6-20)19(25)24-11-9-22(10-12-24)7-8-23-13-15-26-16-14-23/h1-4H,5-16H2
• InChIKey: SZCHNQCNIHOAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-[2-(4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-1-piperazinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27367336
• LogD (pH = 7.4): 1.3490467
• Log P: 1.6766438
• 摩尔折射率: 99.6146 cm^3
• 极化性: 38.538776 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5