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

• ChemBase编号: 387130
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C17H28N4O2/c1-3-8-21-13-16(14(2)19-21)12-20-9-4-6-15(11-20)17(23)18-7-5-10-22/h3,13,15,22H,1,4-12H2,2H3,(H,18,23)
• InChIKey: PDXCSCQPAJYOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.437506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7075722
• LogD (pH = 7.4): -0.96885264
• Log P: 0.22073191
• 摩尔折射率: 103.3628 cm^3
• 极化性: 35.220398 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.9
• LOG S: -2.3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8