1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 453685
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H28N2O2/c22-18-9-4-6-16(14-18)15-19(23)21-11-5-10-20(12-13-21)17-7-2-1-3-8-17/h4,6,9,14,17,22H,1-3,5,7-8,10-13,15H2
• InChIKey: RMZRIFCHGMHIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)ethanone
• 别名: 3-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.673358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65738523
• LogD (pH = 7.4): 0.79201424
• Log P: 2.0689108
• 摩尔折射率: 92.8918 cm^3
• 极化性: 36.148895 Å^3
• 极化表面积: 43.78 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: 3.04
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3