2-[4-(3-methyl-1H-pyrazole-5-carbonyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 734056
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(C(=O)N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)[nH]nc(c1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)22-7-4-16(5-8-22)24-10-9-23(13-17(24)6-11-25)19(26)18-12-15(3)20-21-18/h12,14,16-17,25H,4-11,13H2,1-3H3,(H,20,21)
• InChIKey: NJDKIROARJDMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.010492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2512307
• LogD (pH = 7.4): -2.4075108
• Log P: -0.78677136
• 摩尔折射率: 104.5827 cm^3
• 极化性: 39.743065 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.88
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5