1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 435347
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=C(C)OCCO1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O4/c1-17-4-3-5-21(16-17)19-6-8-22(9-7-19)26-24(28)20-10-12-27(13-11-20)25(29)23-18(2)30-14-15-31-23/h3-9,16,20H,10-15H2,1-2H3,(H,26,28)
• InChIKey: KPRACLWYESBMQO-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)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8588147
• LogD (pH = 7.4): 2.858815
• Log P: 2.8588152
• 摩尔折射率: 123.0412 cm^3
• 极化性: 47.225765 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.98
• LOG S: -7.33
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4