1-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 698676
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(CN(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CC1)(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C22H37N3O3/c1-22(2)17-25(12-11-23(22)3)14-18-7-8-20(21(13-18)27-4)28-16-19(26)15-24-9-5-6-10-24/h7-8,13,19,26H,5-6,9-12,14-17H2,1-4H3
• InChIKey: GRMYNGSXYFMCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.246502
• LogD (pH = 7.4): -0.90091306
• Log P: 1.9376783
• 摩尔折射率: 114.1568 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: 2.08
• LOG S: -2.82
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8