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

• ChemBase编号: 433674
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(CC(COc2cc(CN3CCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC1)O
• InChI: InChI=1S/C19H31N3O2/c1-2-20-9-11-22(12-10-20)15-18(23)16-24-19-6-3-5-17(13-19)14-21-7-4-8-21/h3,5-6,13,18,23H,2,4,7-12,14-16H2,1H3
• InChIKey: KWLOHMXLIFBIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.004703
• LogD (pH = 7.4): -0.46729547
• Log P: 1.2376432
• 摩尔折射率: 98.7406 cm^3
• 极化性: 38.68947 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: 1.1
• LOG S: -1.56
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8