1-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 329698
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: O=C(C1CC21CCNCC2)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c22-17-2-4-18(5-3-17)27-15-1-10-24-11-13-25(14-12-24)20(26)19-16-21(19)6-8-23-9-7-21/h2-5,19,23H,1,6-16H2
• InChIKey: NETMIJAKFMRJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 1-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 1-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3571408
• LogD (pH = 7.4): -1.3319532
• Log P: 1.3378129
• 摩尔折射率: 103.5965 cm^3
• 极化性: 40.364487 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.32
• LOG S: -3.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6