2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 447759
• 分子式: C24H41N3O
• 平均质量: 387.60184
• 单一同位素质量: 387.32496295
• SMILES: N1(C(CN(Cc2cc(c(cc2C)C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H41N3O/c1-18(2)26-9-6-23(7-10-26)27-12-11-25(17-24(27)8-13-28)16-22-15-20(4)19(3)14-21(22)5/h14-15,18,23-24,28H,6-13,16-17H2,1-5H3
• InChIKey: HBENQHRSJBYMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(2,4,5-trimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.710085
• LogD (pH = 7.4): 0.28371358
• Log P: 3.5318403
• 摩尔折射率: 121.2208 cm^3
• 极化性: 47.02565 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
• Acid pKa: 15.921745
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 4.29
• LOG S: -2.14
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4