1-(4-{[cyclopropyl(ethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 583386
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C1(CC1)N(Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1)CC
• Canonical SMILES: CCN(C1CC1)Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C20H33N3O2/c1-3-23(18-6-7-18)14-17-4-8-20(9-5-17)25-16-19(24)15-22-12-10-21(2)11-13-22/h4-5,8-9,18-19,24H,3,6-7,10-16H2,1-2H3
• InChIKey: CMLZWSTXTHMCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[cyclopropyl(ethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[cyclopropyl(ethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[cyclopropyl(ethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.059143
• LogD (pH = 7.4): -0.77605087
• Log P: 1.814773
• 摩尔折射率: 103.0554 cm^3
• 极化性: 40.53358 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.28
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9