3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 499068
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(C(N2CCOCC2)C)CC1)C)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H32N4O2/c1-14-15(2)20-21-18(14)4-5-19(24)23-8-6-17(7-9-23)16(3)22-10-12-25-13-11-22/h16-17H,4-13H2,1-3H3,(H,20,21)
• InChIKey: JNMYGAJSBQJBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3202301
• LogD (pH = 7.4): 0.45341563
• Log P: 1.2725364
• 摩尔折射率: 100.7991 cm^3
• 极化性: 38.417034 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5