3-methyl-N-{1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 357335
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(ccc2)cccc3)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H30N4O/c1-18(2)16-24(29)26-23-10-13-25-28(23)21-11-14-27(15-12-21)17-20-8-5-7-19-6-3-4-9-22(19)20/h3-10,13,18,21H,11-12,14-17H2,1-2H3,(H,26,29)
• InChIKey: NAJDJPXEFIQKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(1-naphthylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.519841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5957477
• LogD (pH = 7.4): 2.059793
• Log P: 3.900987
• 摩尔折射率: 129.3681 cm^3
• 极化性: 46.45129 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5