1-[3-(4-fluorophenoxy)propyl]-4-(1-methylpiperidine-4-carbonyl)piperazine

• ChemBase编号: 327952
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-22-10-7-17(8-11-22)20(25)24-14-12-23(13-15-24)9-2-16-26-19-5-3-18(21)4-6-19/h3-6,17H,2,7-16H2,1H3
• InChIKey: OCJZSCOGEPVCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)propyl]-4-(1-methylpiperidine-4-carbonyl)piperazine
• IUPAC传统名: 1-[3-(4-fluorophenoxy)propyl]-4-(1-methylpiperidine-4-carbonyl)piperazine
• 别名: 1-[3-(4-fluorophenoxy)propyl]-4-[(1-methylpiperidin-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9594293
• LogD (pH = 7.4): 0.05803339
• Log P: 1.5975205
• 摩尔折射率: 101.6697 cm^3
• 极化性: 39.249718 Å^3
• 极化表面积: 36.02 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: 2.59
• LOG S: -4.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6