1-({[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 458181
• 分子式: C24H40N2O3
• 平均质量: 404.586
• 单一同位素质量: 404.30389315
• SMILES: N(CC(COc1cc(CNCC2(O)CCCCC2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCC1(O)CCCCC1
• InChI: InChI=1S/C24H40N2O3/c1-26(21-10-4-2-5-11-21)17-22(27)18-29-23-12-8-9-20(15-23)16-25-19-24(28)13-6-3-7-14-24/h8-9,12,15,21-22,25,27-28H,2-7,10-11,13-14,16-19H2,1H3
• InChIKey: JRGLUADPVOSUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}methyl)cyclohexan-1-ol
• 别名: 1-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 13.916685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9938843
• LogD (pH = 7.4): -0.7225642
• Log P: 3.5944407
• 摩尔折射率: 117.9611 cm^3
• 极化性: 46.989536 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.16
• LOG S: -3.45
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 10