4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine

• ChemBase编号: 372940
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(COc2ccc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C25H32N2O3/c1-20-4-8-23(9-5-20)25(28)27-12-2-3-22(18-27)19-30-24-10-6-21(7-11-24)17-26-13-15-29-16-14-26/h4-11,22H,2-3,12-19H2,1H3
• InChIKey: IVZBSPYUFJTRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• 别名: 4-(4-{[1-(4-methylbenzoyl)-3-piperidinyl]methoxy}benzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4266217
• LogD (pH = 7.4): 3.5809858
• Log P: 3.6619246
• 摩尔折射率: 120.2916 cm^3
• 极化性: 46.212 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6