N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 355218
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)COC)CCC(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H28N2O5/c1-25-13-19(23)22-7-5-15(6-8-22)20(24)21-11-14-9-16-3-4-17(26-2)10-18(16)27-12-14/h3-4,10,14-15H,5-9,11-13H2,1-2H3,(H,21,24)
• InChIKey: UBDPPDXQWOHFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4135275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36357453
• LogD (pH = 7.4): 0.3635748
• Log P: 0.36357483
• 摩尔折射率: 100.7487 cm^3
• 极化性: 39.152843 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.74
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6