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

• ChemBase编号: 564390
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(C(CN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1)(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C22H39N3O3/c1-17(2)23(5)14-19(26)15-28-20-9-8-18(12-21(20)27-7)13-25-11-10-24(6)22(3,4)16-25/h8-9,12,17,19,26H,10-11,13-16H2,1-7H3
• InChIKey: UDZGYIMDTVWWOF-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-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0770087
• LogD (pH = 7.4): -0.93894744
• Log P: 2.305264
• 摩尔折射率: 115.7832 cm^3
• 极化性: 45.6182 Å^3
• 极化表面积: 48.41 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: 1.89
• LOG S: -2.67
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9