4-(3,3-diphenylpiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 527978
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: C1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H29NO3/c28-23-18-22(26(30-23)15-7-8-16-26)24(29)27-17-9-14-25(19-27,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,10-13,22H,7-9,14-19H2
• InChIKey: BCPZMKDLTREXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.257732
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3080306
• LogD (pH = 7.4): 4.308031
• Log P: 4.308031
• 摩尔折射率: 126.0085 cm^3
• 极化性: 45.490562 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 4.13
• LOG S: -5.72
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3