1-(morpholin-4-yl)-2-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)ethan-1-one

• ChemBase编号: 790180
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(CC(N2CCCCC2)C1)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c25-21(24-10-12-26-13-11-24)17-27-20-6-4-18(5-7-20)14-22-15-19(16-22)23-8-2-1-3-9-23/h4-7,19H,1-3,8-17H2
• InChIKey: AONKKXHQWICOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)ethanone
• 别名: 4-({4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy}acetyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6037736
• LogD (pH = 7.4): 0.10507242
• Log P: 1.4141165
• 摩尔折射率: 105.7009 cm^3
• 极化性: 41.391674 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6