1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 695359
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: N1(CC(COc2c(cc(cc2)CNCC2CCCCC2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCC1CCCCC1)O
• InChI: InChI=1S/C24H41N3O3/c1-3-26-11-13-27(14-12-26)18-22(28)19-30-23-10-9-21(15-24(23)29-2)17-25-16-20-7-5-4-6-8-20/h9-10,15,20,22,25,28H,3-8,11-14,16-19H2,1-2H3
• InChIKey: ODUSGNMCSBLVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0151093
• LogD (pH = 7.4): -0.4433846
• Log P: 2.9227724
• 摩尔折射率: 122.7577 cm^3
• 极化性: 48.573273 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.07
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9