(1r,4r)-4-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol

• ChemBase编号: 405293
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2cc(CN[C@@H]3CC[C@H](CC3)O)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN[C@@H]1CC[C@H](CC1)O)O
• InChI: InChI=1S/C22H37N3O3/c1-2-24-10-12-25(13-11-24)16-21(27)17-28-22-5-3-4-18(14-22)15-23-19-6-8-20(26)9-7-19/h3-5,14,19-21,23,26-27H,2,6-13,15-17H2,1H3/t19-,20-,21?
• InChIKey: SKGJIQBBSMPRRP-YGQOYYDZSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol
• 别名: trans-4-({3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.051011
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5592628
• LogD (pH = 7.4): -1.8049389
• Log P: 1.3787125
• 摩尔折射率: 113.2332 cm^3
• 极化性: 44.828674 Å^3
• 极化表面积: 68.2 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: 6
• 质子供体: 3
• Log P: 0.28
• LOG S: -1.15
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 8