4-({3-[4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methyl)morpholine

• ChemBase编号: 852566
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2cc(Oc3ccc(CN4CCCC4)cc3)ccc2)CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)Oc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H28N2O2/c1-2-11-23(10-1)17-19-6-8-21(9-7-19)26-22-5-3-4-20(16-22)18-24-12-14-25-15-13-24/h3-9,16H,1-2,10-15,17-18H2
• InChIKey: WETMXHSYEBBLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methyl)morpholine
• 别名: 4-{3-[4-(pyrrolidin-1-ylmethyl)phenoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72830576
• LogD (pH = 7.4): 1.8886601
• Log P: 3.5436234
• 摩尔折射率: 105.9997 cm^3
• 极化性: 41.377007 Å^3
• 极化表面积: 24.94 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: 3.14
• LOG S: -3.44
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6