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

• ChemBase编号: 550893
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C22H37N3O/c1-18(2)24-10-7-21(8-11-24)25-13-12-23(17-22(25)9-14-26)16-20-6-4-5-19(3)15-20/h4-6,15,18,21-22,26H,7-14,16-17H2,1-3H3
• InChIKey: AUBOHTZYZXHION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(3-methylbenzyl)-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): -3.5553038
• LogD (pH = 7.4): -0.54072773
• Log P: 2.5049975
• 摩尔折射率: 111.1384 cm^3
• 极化性: 43.49363 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: 3.39
• LOG S: -0.83
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5