1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 324198
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25NO4/c1-17-23(29-15-14-28-17)24(27)25-13-5-8-21(16-25)22(26)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,5,8,13-16H2,1H3
• InChIKey: MQSXUDYUKNOCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.38201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.821238
• LogD (pH = 7.4): 2.8212383
• Log P: 2.8212383
• 摩尔折射率: 113.3858 cm^3
• 极化性: 44.32455 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.12
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4