2-{4-[(3,5-dimethylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 622627
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H39N3O/c1-18(2)25-8-5-22(6-9-25)26-11-10-24(17-23(26)7-12-27)16-21-14-19(3)13-20(4)15-21/h13-15,18,22-23,27H,5-12,16-17H2,1-4H3
• InChIKey: KLGFOZOLTJSYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-dimethylbenzyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.117834
• LogD (pH = 7.4): -0.109291576
• Log P: 3.0184188
• 摩尔折射率: 116.1796 cm^3
• 极化性: 45.259766 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -1.39
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5