4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenol

• ChemBase编号: 449455
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CCN(Cc2ccc(cc2)O)CCC1)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H28N2O/c21-18-9-7-16(8-10-18)15-19-11-4-12-20(14-13-19)17-5-2-1-3-6-17/h7-10,17,21H,1-6,11-15H2
• InChIKey: PEJDVZWCXXAVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenol
• IUPAC传统名: 4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenol
• 别名: 4-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.355575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31075245
• LogD (pH = 7.4): 0.583181
• Log P: 2.2743757
• 摩尔折射率: 88.5113 cm^3
• 极化性: 34.651485 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -2.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3