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

• ChemBase编号: 450989
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H26N4/c1-3-7-19-11-15(9-17-19)10-18-12-16(13-18)20-8-5-4-6-14(20)2/h3,9,11,14,16H,1,4-8,10,12-13H2,2H3
• InChIKey: OTGIGWAGEKLVAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8446719
• LogD (pH = 7.4): 0.82815856
• Log P: 2.2475803
• 摩尔折射率: 94.9479 cm^3
• 极化性: 32.4413 Å^3
• 极化表面积: 24.3 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: 1.12
• LOG S: -1.15
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5