1-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 611534
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(CN2CCCOCC2)c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCCOCC1
• InChI: InChI=1S/C20H32N2O3/c23-19(16-21-9-4-1-5-10-21)17-25-20-8-3-2-7-18(20)15-22-11-6-13-24-14-12-22/h2-3,7-8,19,23H,1,4-6,9-17H2
• InChIKey: NWHNJAZSVVZNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5143547
• LogD (pH = 7.4): -0.113649406
• Log P: 1.8371063
• 摩尔折射率: 101.1274 cm^3
• 极化性: 39.690247 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.55
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7