[(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine

• ChemBase编号: 607392
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C/C=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5/c1-23(2)14-18-15-25(22-21-18)19-9-12-24(13-10-19)11-3-4-16-5-7-17(20)8-6-16/h3-8,15,19H,9-14H2,1-2H3/b4-3+
• InChIKey: YICWLRMYDAZPAN-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC传统名: [(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• 别名: 1-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3675617
• LogD (pH = 7.4): 1.6541117
• Log P: 2.5469956
• 摩尔折射率: 111.9376 cm^3
• 极化性: 37.831657 Å^3
• 极化表面积: 37.19 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: 1.71
• LOG S: -2.15
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6