(3S,4R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 483600
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncnn1CC)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C15H22N4OS/c1-3-19-14(16-10-17-19)9-18-6-4-12(13(20)8-18)15-11(2)5-7-21-15/h5,7,10,12-13,20H,3-4,6,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: NXJAIMAOUXPCTK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.740093
• LogD (pH = 7.4): 1.7342272
• Log P: 1.7864995
• 摩尔折射率: 96.8102 cm^3
• 极化性: 32.260895 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.88
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4