1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 314203
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(OCCCC1)Cc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCCCO1)O
• InChI: InChI=1S/C21H35N3O4/c1-3-22-9-11-23(12-10-22)16-19(25)17-27-20-7-6-18(14-21(20)26-2)15-24-8-4-5-13-28-24/h6-7,14,19,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: KMPANFWZJXULBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5159779
• LogD (pH = 7.4): 0.2557978
• Log P: 1.2103996
• 摩尔折射率: 110.8006 cm^3
• 极化性: 43.73605 Å^3
• 极化表面积: 57.64 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: 1
• Log P: 1.6
• LOG S: -0.42
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 7