4-methyl-1-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 639752
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N#CC1(CCN(Cc2cc(OCCCN3CCOCC3)ccc2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cccc(c1)OCCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c1-21(18-22)6-9-24(10-7-21)17-19-4-2-5-20(16-19)26-13-3-8-23-11-14-25-15-12-23/h2,4-5,16H,3,6-15,17H2,1H3
• InChIKey: WMEBJLSEBNHXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-({3-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile
• 别名: 4-methyl-1-[3-(3-morpholin-4-ylpropoxy)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6572247
• LogD (pH = 7.4): 1.498302
• Log P: 2.304149
• 摩尔折射率: 104.8851 cm^3
• 极化性: 40.756233 Å^3
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.62
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 7