3-(4-methoxy-3,5-dimethylbenzoyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine

• ChemBase编号: 477653
• 分子式: C22H25NO5S
• 平均质量: 415.5026
• 单一同位素质量: 415.14534391
• SMILES: c1(c2c(cs1)OCCO2)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)c1scc2c1OCCO2
• InChI: InChI=1S/C22H25NO5S/c1-13-9-16(10-14(2)19(13)26-3)18(24)15-5-4-6-23(11-15)22(25)21-20-17(12-29-21)27-7-8-28-20/h9-10,12,15H,4-8,11H2,1-3H3
• InChIKey: QIZGKTFRDZMYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• 别名: [1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.46
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.5496807
• LogD (pH = 7.4): 3.5496807
• Log P: 3.5496807
• 摩尔折射率: 111.3677 cm^3
• 极化性: 42.196545 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
• Acid pKa: 16.62688
• 质子受体: 5