4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 770087
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-16(24)21(17-7-3-2-4-8-17)11-13-23(14-12-21)20(26)18-15-19(25)27-22(18)9-5-6-10-22/h2-4,7-8,18H,5-6,9-15H2,1H3
• InChIKey: ZYUZNCLEZBGUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.182678
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5396376
• LogD (pH = 7.4): 2.5396378
• Log P: 2.5396378
• 摩尔折射率: 100.8414 cm^3
• 极化性: 39.659443 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3