3-methyl-N-[1-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide

• ChemBase编号: 558907
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(Oc2ncccn2)cc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C24H30N6O2/c1-18(2)16-23(31)28-22-8-13-27-30(22)20-9-14-29(15-10-20)17-19-4-6-21(7-5-19)32-24-25-11-3-12-26-24/h3-8,11-13,18,20H,9-10,14-17H2,1-2H3,(H,28,31)
• InChIKey: DIBDNADHFGBSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide
• IUPAC传统名: 3-methyl-N-[2-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]butanamide
• 别名: 3-methyl-N-(1-{1-[4-(2-pyrimidinyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.51982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4792132
• LogD (pH = 7.4): 2.2524705
• Log P: 3.167073
• 摩尔折射率: 135.769 cm^3
• 极化性: 47.44652 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.36
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7