1-(2-ethoxyacetyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 817545
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)COCC)CCC(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H30N2O5/c1-3-27-14-19(24)23-9-7-16(8-10-23)21(25)22-12-15-11-17-5-4-6-18(26-2)20(17)28-13-15/h4-6,15-16H,3,7-14H2,1-2H3,(H,22,25)
• InChIKey: QJIATKGRUOZDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyacetyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-ethoxyacetyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(ethoxyacetyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.349793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7203825
• LogD (pH = 7.4): 0.72038275
• Log P: 0.72038275
• 摩尔折射率: 105.4973 cm^3
• 极化性: 40.988914 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.32
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7