(1,4-dioxan-2-ylmethyl)({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 735060
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)CC1COCCO1
• InChI: InChI=1S/C16H20FN3O2/c1-19(11-15-12-21-7-8-22-15)10-13-9-14(17)3-4-16(13)20-6-2-5-18-20/h2-6,9,15H,7-8,10-12H2,1H3
• InChIKey: PUNUYMWOMMVLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5871231
• LogD (pH = 7.4): 1.1825999
• Log P: 1.9374541
• 摩尔折射率: 82.967 cm^3
• 极化性: 32.135998 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.86
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5