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

• ChemBase编号: 317746
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1n(cc(n1)CCCO)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c20-17-7-5-16(6-8-17)3-1-11-23-12-9-19(10-13-23)24-15-18(21-22-24)4-2-14-25/h1,3,5-8,15,19,25H,2,4,9-14H2/b3-1+
• InChIKey: USBLSVFOAXPQLS-HNQUOIGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24420388
• LogD (pH = 7.4): 1.5296209
• Log P: 2.3639228
• 摩尔折射率: 109.6652 cm^3
• 极化性: 36.859528 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.74
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7