4-[(1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 707896
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(n(nc1)CC=C)C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H30N4O/c1-3-7-22-16(2)17(13-19-22)14-21-8-5-4-6-18(21)15-20-9-11-23-12-10-20/h3,13,18H,1,4-12,14-15H2,2H3
• InChIKey: FADWDXSZLUWOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-({1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1348667
• LogD (pH = 7.4): 0.56355846
• Log P: 1.9835911
• 摩尔折射率: 106.7223 cm^3
• 极化性: 36.725895 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.7
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6