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

• ChemBase编号: 505779
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: N1(CC(N(CC1)CCC(C)C)CCO)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C25H41N3O/c1-20(2)8-12-27-15-16-28(19-25(27)11-17-29)23-9-13-26(14-10-23)24-7-6-21-4-3-5-22(21)18-24/h6-7,18,20,23,25,29H,3-5,8-17,19H2,1-2H3
• InChIKey: ADYJNYLZXCLFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5290544
• LogD (pH = 7.4): 2.1004307
• Log P: 4.0034437
• 摩尔折射率: 124.1191 cm^3
• 极化性: 47.816746 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.19
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6