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

• ChemBase编号: 327499
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(COc2c(ccc(c2)CN2CCCCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCCCC1
• InChI: InChI=1S/C21H35N3O3/c1-22-10-12-24(13-11-22)16-19(25)17-27-21-14-18(6-7-20(21)26-2)15-23-8-4-3-5-9-23/h6-7,14,19,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: APEBEWHZJUPGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6791756
• LogD (pH = 7.4): -0.14334151
• Log P: 1.6850953
• 摩尔折射率: 109.7008 cm^3
• 极化性: 43.043877 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: 1.52
• LOG S: -2.24
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8