(4-methyl-5-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 854942
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(nnc1CO)C1CCN(Cc2sc(cc2)c2ccccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-23-19(14-25)21-22-20(23)16-9-11-24(12-10-16)13-17-7-8-18(26-17)15-5-3-2-4-6-15/h2-8,16,25H,9-14H2,1H3
• InChIKey: LMTCVUQVVKONDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{1-[(5-phenyl-2-thienyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.8757766
• LogD (pH = 7.4): 0.7272317
• Log P: 2.3147933
• 摩尔折射率: 106.8584 cm^3
• 极化性: 41.449028 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
• Acid pKa: 13.833874
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.46
• LOG S: -2.98
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4