4-(1-{4-[2-(piperazin-1-ylmethyl)phenyl]phenyl}ethyl)morpholine

• ChemBase编号: 561776
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(c2ccc(c3c(CN4CCNCC4)cccc3)cc2)C)CCOCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccccc1CN1CCNCC1)N1CCOCC1
• InChI: InChI=1S/C23H31N3O/c1-19(26-14-16-27-17-15-26)20-6-8-21(9-7-20)23-5-3-2-4-22(23)18-25-12-10-24-11-13-25/h2-9,19,24H,10-18H2,1H3
• InChIKey: XVFVOIJTNMJMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[2-(piperazin-1-ylmethyl)phenyl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[2-(piperazin-1-ylmethyl)phenyl]phenyl}ethyl)morpholine
• 别名: 4-{1-[2'-(piperazin-1-ylmethyl)biphenyl-4-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2156334
• LogD (pH = 7.4): 0.7875656
• Log P: 3.165411
• 摩尔折射率: 112.5283 cm^3
• 极化性: 45.451122 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.92
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5