4-(2-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}ethyl)morpholine

• ChemBase编号: 722270
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(CN(Cc2cc(OCCN3CCOCC3)ccc2)CC1)(C)C)C
• Canonical SMILES: CN1CCN(CC1(C)C)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C20H33N3O2/c1-20(2)17-23(8-7-21(20)3)16-18-5-4-6-19(15-18)25-14-11-22-9-12-24-13-10-22/h4-6,15H,7-14,16-17H2,1-3H3
• InChIKey: HCBFMASCWFTPCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2134013
• LogD (pH = 7.4): 0.5486234
• Log P: 2.1013865
• 摩尔折射率: 103.2646 cm^3
• 极化性: 40.607616 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.77
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6