{4-[1-(2-methoxyphenyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 357116
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C2CCN(c3c(OC)cccc3)CC2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-22-18-5-3-2-4-17(18)19-8-6-16(7-9-19)20-10-11-23-14-15(12-20)13-21/h2-5,15-16,21H,6-14H2,1H3
• InChIKey: FIBPDXLANJNADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2-methoxyphenyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(2-methoxyphenyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[1-(2-methoxyphenyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0607893
• LogD (pH = 7.4): -0.4293367
• Log P: 1.0956079
• 摩尔折射率: 92.3251 cm^3
• 极化性: 35.624474 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.31
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4