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

• ChemBase编号: 791139
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: N1(C(CN(Cc2cn(nc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H35N5O/c1-16(2)23-7-4-18(5-8-23)24-10-9-22(15-19(24)6-11-25)14-17-12-20-21(3)13-17/h12-13,16,18-19,25H,4-11,14-15H2,1-3H3
• InChIKey: NODXUYIMSJETEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9316864
• LogD (pH = 7.4): -2.051782
• Log P: 0.41943613
• 摩尔折射率: 115.0006 cm^3
• 极化性: 40.260525 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: 0.07
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5