2-[1-(cyclohexylmethyl)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 743408
• 分子式: C27H43N3O
• 平均质量: 425.64982
• 单一同位素质量: 425.34061301
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H43N3O/c31-18-13-27-21-30(17-16-29(27)20-22-5-2-1-3-6-22)25-11-14-28(15-12-25)26-10-9-23-7-4-8-24(23)19-26/h9-10,19,22,25,27,31H,1-8,11-18,20-21H2
• InChIKey: IULCOMIOWLJAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95035565
• LogD (pH = 7.4): 2.4137933
• Log P: 4.5068088
• 摩尔折射率: 131.4419 cm^3
• 极化性: 50.771187 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.74
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6