1-[5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 701207
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CNCCC2=CCCCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCC1=CCCCC1
• InChI: InChI=1S/C24H39N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-21(8-9-23(24)29-2)17-25-11-10-20-6-4-3-5-7-20/h6,8-9,16,22,25,28H,3-5,7,10-15,17-19H2,1-2H3
• InChIKey: LXXHBLPKFICASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2211604
• LogD (pH = 7.4): -0.44181702
• Log P: 2.527
• 摩尔折射率: 123.5371 cm^3
• 极化性: 48.33407 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: 2.2
• LOG S: -2.09
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10