N-(3,4-dimethylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-amine

• ChemBase编号: 497729
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-5-6-15(10-14(13)2)21-16-4-3-7-22(11-16)20(23)19-18-17(12-26-19)24-8-9-25-18/h5-6,10,12,16,21H,3-4,7-9,11H2,1-2H3
• InChIKey: YDENFIFUQOCLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-amine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3145878
• LogD (pH = 7.4): 3.4619138
• Log P: 3.4641585
• 摩尔折射率: 104.3535 cm^3
• 极化性: 38.889072 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.84
• LOG S: -5.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3