1-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 857326
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCN(CC1)CCCOc1ccc(cc1)F)CC1NCCOC1
• InChI: InChI=1S/C19H28FN3O3/c20-16-2-4-18(5-3-16)26-12-1-7-22-8-10-23(11-9-22)19(24)14-17-15-25-13-6-21-17/h2-5,17,21H,1,6-15H2
• InChIKey: XVSGYSDCCTWFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-(2-{4-[3-(4-fluorophenoxy)propyl]-1-piperazinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1298654
• LogD (pH = 7.4): -0.028990878
• Log P: 0.69762456
• 摩尔折射率: 97.5218 cm^3
• 极化性: 38.1266 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7