4-[1-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)azetidin-3-yl]morpholine

• ChemBase编号: 472549
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(OCCCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCCOc1cccc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-3-19(16-23-17-20(18-23)24-8-13-26-14-9-24)15-21(4-1)27-10-2-5-22-6-11-25-12-7-22/h1,3-4,15,20H,2,5-14,16-18H2
• InChIKey: DSJVIHZGOLANQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)azetidin-3-yl]morpholine
• 别名: 4-(3-{3-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenoxy}propyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0637224
• LogD (pH = 7.4): 0.8807481
• Log P: 1.3054613
• 摩尔折射率: 107.8177 cm^3
• 极化性: 42.402237 Å^3
• 极化表面积: 37.41 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: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -0.84
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 8