3-(4-hydroxyphenyl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 848516
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c23-18-8-5-17(6-9-18)7-10-20(24)22-13-4-14-25-19(16-22)15-21-11-2-1-3-12-21/h5-6,8-9,19,23H,1-4,7,10-16H2
• InChIKey: GBBXWYQSZIMEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-{3-oxo-3-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.550186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7495136
• LogD (pH = 7.4): 0.9900892
• Log P: 1.9171724
• 摩尔折射率: 99.3343 cm^3
• 极化性: 38.681847 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5