4-methyl-1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)azepan-4-ol

• ChemBase编号: 687692
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2ccc(cc2)OCCCN2CCOCC2)CCC(O)(CCC1)C
• Canonical SMILES: CC1(O)CCCN(CC1)Cc1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-21(24)8-2-10-23(12-9-21)18-19-4-6-20(7-5-19)26-15-3-11-22-13-16-25-17-14-22/h4-7,24H,2-3,8-18H2,1H3
• InChIKey: ZUPGPDCIGANGIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0811741
• LogD (pH = 7.4): -0.1281153
• Log P: 1.7330741
• 摩尔折射率: 106.03 cm^3
• 极化性: 41.532948 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 1.61
• LOG S: -2.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7