1-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}cyclopentane-1-carbonitrile

• ChemBase编号: 375332
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: N#CC1(c2ccc(c3cc(CN4CCOCC4)ccc3)cc2)CCCC1
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H26N2O/c24-18-23(10-1-2-11-23)22-8-6-20(7-9-22)21-5-3-4-19(16-21)17-25-12-14-26-15-13-25/h3-9,16H,1-2,10-15,17H2
• InChIKey: JWARHUUEGGYTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}cyclopentane-1-carbonitrile
• IUPAC传统名: 1-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}cyclopentane-1-carbonitrile
• 别名: 1-[3'-(morpholin-4-ylmethyl)biphenyl-4-yl]cyclopentanecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8444254
• LogD (pH = 7.4): 4.344109
• Log P: 4.5634766
• 摩尔折射率: 105.5736 cm^3
• 极化性: 42.20734 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.87
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4