(5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 860746
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(n(c(nn1)CO)C)C1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-22-17(13-24)20-21-18(22)15-5-3-11-23(12-15)10-2-4-14-6-8-16(19)9-7-14/h2,4,6-9,15,24H,3,5,10-13H2,1H3/b4-2+
• InChIKey: QLTRMTZXTGJAPD-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.828281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89088315
• LogD (pH = 7.4): 0.88104296
• Log P: 1.6665056
• 摩尔折射率: 95.4292 cm^3
• 极化性: 35.020515 Å^3
• 极化表面积: 54.18 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: 1.69
• LOG S: -2.04
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5