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

• ChemBase编号: 493100
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nccc1)Cc1cc(CN(CC2OCCOC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)Cn1cccn1)CC1COCCO1
• InChI: InChI=1S/C17H23N3O2/c1-19(13-17-14-21-8-9-22-17)11-15-4-2-5-16(10-15)12-20-7-3-6-18-20/h2-7,10,17H,8-9,11-14H2,1H3
• InChIKey: BVDNKKPKLGYBOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8992143
• LogD (pH = 7.4): 0.86933476
• Log P: 1.8612669
• 摩尔折射率: 97.9049 cm^3
• 极化性: 33.55753 Å^3
• 极化表面积: 39.52 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: 1.3
• LOG S: -1.5
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6