2-methyl-1-{4-[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 793845
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(ncc(c1)CN(C1CCN(C(=O)C(C)C)CC1)C)c1c(C)cccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C(C)C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H30N4O/c1-16(2)21(26)24-11-9-19(10-12-24)23(4)14-18-13-22-25(15-18)20-8-6-5-7-17(20)3/h5-8,13,15-16,19H,9-12,14H2,1-4H3
• InChIKey: ZEDDBUUXXGUHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]piperidin-1-yl}propan-1-one
• 别名: 1-isobutyryl-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06797065
• LogD (pH = 7.4): 1.8023876
• Log P: 3.011105
• 摩尔折射率: 106.9273 cm^3
• 极化性: 41.446587 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5