N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)propanamide

• ChemBase编号: 602444
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: C(=O)(N(Cc1cn(nc1)C)CC(C)C)C(N1CCC(CC1)C)C
• Canonical SMILES: CC(CN(C(=O)C(N1CCC(CC1)C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)11-22(13-17-10-19-20(5)12-17)18(23)16(4)21-8-6-15(3)7-9-21/h10,12,14-16H,6-9,11,13H2,1-5H3
• InChIKey: BUEKRXAYPXWIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)propanamide
• IUPAC传统名: 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: N-isobutyl-2-(4-methylpiperidin-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10493461
• LogD (pH = 7.4): 1.6641204
• Log P: 2.411348
• 摩尔折射率: 106.133 cm^3
• 极化性: 36.681114 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6