1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 726480
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN2CCCCCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCCCCC1
• InChI: InChI=1S/C22H37N3O3/c1-23-11-13-25(14-12-23)17-20(26)18-28-22-15-19(7-8-21(22)27-2)16-24-9-5-3-4-6-10-24/h7-8,15,20,26H,3-6,9-14,16-18H2,1-2H3
• InChIKey: JUZVEWPISPHYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-(1-azepanylmethyl)-2-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.56223
• LogD (pH = 7.4): -0.14144759
• Log P: 2.129664
• 摩尔折射率: 114.3018 cm^3
• 极化性: 44.886703 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -0.79
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7