(1,4-dioxan-2-ylmethyl)(methyl){[3-(1H-pyrazol-4-yl)phenyl]methyl}amine

• ChemBase编号: 419054
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c2cc(CN(CC3OCCOC3)C)ccc2)c[nH]nc1
• Canonical SMILES: CN(Cc1cccc(c1)c1c[nH]nc1)CC1COCCO1
• InChI: InChI=1S/C16H21N3O2/c1-19(11-16-12-20-5-6-21-16)10-13-3-2-4-14(7-13)15-8-17-18-9-15/h2-4,7-9,16H,5-6,10-12H2,1H3,(H,17,18)
• InChIKey: AKJYMCSXTJYACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(1H-pyrazol-4-yl)phenyl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(1H-pyrazol-4-yl)phenyl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[3-(1H-pyrazol-4-yl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 14.59637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1915517
• LogD (pH = 7.4): 0.56436294
• Log P: 1.660343
• 摩尔折射率: 83.2125 cm^3
• 极化性: 33.163998 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 1.72
• LOG S: -1.47
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5