3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 536645
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-16(2)12-18-13-19(22-21-18)15-23-7-3-4-17(14-23)5-6-20(25)24-8-10-26-11-9-24/h13,16-17H,3-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: YJYAZLZCGOIMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.3546505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.058484785
• LogD (pH = 7.4): 1.5900272
• Log P: 1.9601135
• 摩尔折射率: 104.7603 cm^3
• 极化性: 40.33183 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.91
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6