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

• ChemBase编号: 452791
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(CN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1)(C)C)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C21H35N3O3/c1-21(2)17-24(8-7-22(21)3)14-18-5-4-6-20(13-18)27-16-19(25)15-23-9-11-26-12-10-23/h4-6,13,19,25H,7-12,14-17H2,1-3H3
• InChIKey: XFMBAOCSOZVXLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8088849
• LogD (pH = 7.4): -0.07567896
• Log P: 1.4710517
• 摩尔折射率: 109.2271 cm^3
• 极化性: 43.059048 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.94
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7