8-[2-(4-fluorophenyl)-2-(piperidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 660171
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)C(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C21H28FN3O2/c22-17-6-4-16(5-7-17)19(24-10-2-1-3-11-24)20(27)25-12-8-21(9-13-25)14-18(26)23-15-21/h4-7,19H,1-3,8-15H2,(H,23,26)
• InChIKey: KPQFOIJPWBUNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-fluorophenyl)-2-(piperidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(4-fluorophenyl)-2-(piperidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-fluorophenyl)(1-piperidinyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.214914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3413669
• LogD (pH = 7.4): 1.2017329
• Log P: 1.4543583
• 摩尔折射率: 102.069 cm^3
• 极化性: 39.376602 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3