1-[2-methoxy-5-(morpholin-4-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 618167
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(CC(COc2c(ccc(c2)CN2CCOCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCOCC1
• InChI: InChI=1S/C20H33N3O4/c1-21-5-7-22(8-6-21)15-18(24)16-27-20-13-17(3-4-19(20)25-2)14-23-9-11-26-12-10-23/h3-4,13,18,24H,5-12,14-16H2,1-2H3
• InChIKey: LOFICQFEZWNDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(morpholin-4-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-(morpholin-4-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-(morpholin-4-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7343922
• LogD (pH = 7.4): -0.19926704
• Log P: 0.61622876
• 摩尔折射率: 106.6333 cm^3
• 极化性: 41.896053 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -0.91
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 8