1-{2,8-diazaspiro[4.5]decane-3-carbonyl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 844307
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c21-16-3-1-15(2-4-16)20(26)7-11-24(12-8-20)18(25)17-13-19(14-23-17)5-9-22-10-6-19/h1-4,17,22-23,26H,5-14H2
• InChIKey: WDRGVNNYPWWMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,8-diazaspiro[4.5]decane-3-carbonyl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-{2,8-diazaspiro[4.5]decane-3-carbonyl}-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-4-(4-fluorophenyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.966799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.187853
• LogD (pH = 7.4): -4.925619
• Log P: 0.2553009
• 摩尔折射率: 98.2227 cm^3
• 极化性: 38.464912 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.46
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2