N-(1-methoxypropan-2-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 766225
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)Cc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-8-22-12-17(15(3)20-22)11-21-9-6-16(7-10-21)18(23)19-14(2)13-24-4/h5,12,14,16H,1,6-11,13H2,2-4H3,(H,19,23)
• InChIKey: LKKFDRDOLWMNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.393265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6487328
• LogD (pH = 7.4): 0.12339525
• Log P: 1.0645663
• 摩尔折射率: 107.8214 cm^3
• 极化性: 37.13252 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8