[2-(4-{[2-(cyclopentyloxy)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine

• ChemBase编号: 407686
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C20H32N2O2/c1-21(2)12-11-19-16-22(13-14-23-19)15-17-7-3-6-10-20(17)24-18-8-4-5-9-18/h3,6-7,10,18-19H,4-5,8-9,11-16H2,1-2H3
• InChIKey: CGCBPVBVFRXMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{[2-(cyclopentyloxy)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(4-{[2-(cyclopentyloxy)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine
• 别名: (2-{4-[2-(cyclopentyloxy)benzyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5468775
• LogD (pH = 7.4): 0.9308785
• Log P: 3.031544
• 摩尔折射率: 99.1063 cm^3
• 极化性: 39.083454 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -1.76
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6