2-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 618569
• 分子式: C22H41N5O
• 平均质量: 391.59384
• 单一同位素质量: 391.33111096
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H41N5O/c1-17(2)13-19-14-20(24-23-19)15-25-10-11-27(22(16-25)7-12-28)21-5-8-26(9-6-21)18(3)4/h14,17-18,21-22,28H,5-13,15-16H2,1-4H3,(H,23,24)
• InChIKey: ZNEXWGSORRXHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]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-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.343028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9513693
• LogD (pH = 7.4): -0.40980914
• Log P: 1.8309034
• 摩尔折射率: 118.0857 cm^3
• 极化性: 45.79282 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -1.49
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6