3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 428485
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCC(Oc2c(F)cccc2)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c21-16-3-1-2-4-18(16)26-15-5-11-24(12-6-15)19(25)17-13-20(14-23-17)7-9-22-10-8-20/h1-4,15,17,22-23H,5-14H2
• InChIKey: AQPOXHNWBHBTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(2-fluorophenoxy)-1-piperidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.501943
• LogD (pH = 7.4): -4.2397103
• Log P: 0.9412107
• 摩尔折射率: 97.9804 cm^3
• 极化性: 38.52712 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.2
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3