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

• ChemBase编号: 564284
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1(c(nnc1CO)C1CCN(Cc2scc(c2)CN(C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H27N5OS/c1-20(2)9-13-8-15(24-12-13)10-22-6-4-14(5-7-22)17-19-18-16(11-23)21(17)3/h8,12,14,23H,4-7,9-11H2,1-3H3
• InChIKey: FGHIUTBOSHANTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.884564
• LogD (pH = 7.4): -1.4094794
• Log P: 0.6122587
• 摩尔折射率: 100.4808 cm^3
• 极化性: 37.55194 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.0
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6