2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 638474
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CCN(Cc2ccc(cc2)OCCO)CCC1)C1CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H30N2O2/c22-14-15-23-19-8-6-17(7-9-19)16-20-10-3-11-21(13-12-20)18-4-1-2-5-18/h6-9,18,22H,1-5,10-16H2
• InChIKey: LJYQSWVYJHTNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}ethanol
• 别名: 2-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.282964
• LogD (pH = 7.4): -0.33484802
• Log P: 2.3286505
• 摩尔折射率: 94.6849 cm^3
• 极化性: 37.164696 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6