1-[3-(azepan-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 363664
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(CC(COc2cc(CN3CCCCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCCCCC1)O
• InChI: InChI=1S/C22H37N3O2/c1-2-23-12-14-25(15-13-23)18-21(26)19-27-22-9-7-8-20(16-22)17-24-10-5-3-4-6-11-24/h7-9,16,21,26H,2-6,10-15,17-19H2,1H3
• InChIKey: XGNHIMACTCFBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azepan-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[3-(azepan-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[3-(1-azepanylmethyl)phenoxy]-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.425325
• LogD (pH = 7.4): -0.22145142
• Log P: 2.6441433
• 摩尔折射率: 112.5872 cm^3
• 极化性: 44.222584 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.22
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7