1-(azepan-1-yl)-3-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 563555
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H37N3O3/c26-15-14-23-10-12-25(13-11-23)17-20-6-5-7-22(16-20)28-19-21(27)18-24-8-3-1-2-4-9-24/h5-7,16,21,26-27H,1-4,8-15,17-19H2
• InChIKey: DHCLTWXKGOEJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-azepan-1-yl-3-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.066137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2545743
• LogD (pH = 7.4): -1.0425434
• Log P: 1.5972333
• 摩尔折射率: 114.1309 cm^3
• 极化性: 44.828644 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.83
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 9