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

• ChemBase编号: 359296
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27NO5/c1-13-10-17(11-14(2)19(13)25-4)18(23)16-6-5-7-22(12-16)21(24)20-15(3)26-8-9-27-20/h10-11,16H,5-9,12H2,1-4H3
• InChIKey: VJGSNRKFEXTPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.62632
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.043184
• LogD (pH = 7.4): 2.0431845
• Log P: 2.0431845
• 摩尔折射率: 104.7952 cm^3
• 极化性: 39.441536 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.0
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3