4-{[1-(3,4-diethoxybenzoyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 493005
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-3-26-19-6-5-18(15-20(19)27-4-2)21(24)23-9-7-17(8-10-23)16-22-11-13-25-14-12-22/h5-6,15,17H,3-4,7-14,16H2,1-2H3
• InChIKey: GWFLMMUMVSFVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,4-diethoxybenzoyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(3,4-diethoxybenzoyl)piperidin-4-yl]methyl}morpholine
• 别名: 4-{[1-(3,4-diethoxybenzoyl)-4-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4015072
• LogD (pH = 7.4): 1.3428661
• Log P: 1.938418
• 摩尔折射率: 106.697 cm^3
• 极化性: 41.061874 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.71
• LOG S: -4.26
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7