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

• ChemBase编号: 394127
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O4/c1-30-25-17-21(18-26-9-11-28(12-10-26)22-5-3-2-4-6-22)7-8-24(25)32-20-23(29)19-27-13-15-31-16-14-27/h2-8,17,23,29H,9-16,18-20H2,1H3
• InChIKey: IROJFWWZNUXYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{2-methoxy-4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}-3-(4-morpholinyl)-2-propanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.24
• LOG S: -2.14
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.46941495
• LogD (pH = 7.4): 2.1408749
• Log P: 2.507349
• 摩尔折射率: 127.1318 cm^3
• 极化性: 49.260757 Å^3
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1