2-ethyl-1-{3-[4-(morpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 772372
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)C(CC)CC)CC(COc2ccc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1)CC
• InChI: InChI=1S/C23H36N2O3/c1-3-21(4-2)23(26)25-11-5-6-20(17-25)18-28-22-9-7-19(8-10-22)16-24-12-14-27-15-13-24/h7-10,20-21H,3-6,11-18H2,1-2H3
• InChIKey: HAHIFNSWRXGGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{3-[4-(morpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{3-[4-(morpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}butan-1-one
• 别名: 4-(4-{[1-(2-ethylbutanoyl)-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): 2.191684
• LogD (pH = 7.4): 3.3460493
• Log P: 3.4269884
• 摩尔折射率: 112.9833 cm^3
• 极化性: 44.277477 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6