1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 708194
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H28FNO3/c21-17-3-1-16(2-4-17)20(23)6-10-22(11-7-20)18-5-12-25-19(15-18)8-13-24-14-9-19/h1-4,18,23H,5-15H2
• InChIKey: GKKPINPOPNRSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.968362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.23186
• LogD (pH = 7.4): -0.92329055
• Log P: 1.1453137
• 摩尔折射率: 95.2716 cm^3
• 极化性: 37.11663 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.06
• LOG S: -3.08
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2