(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 431111
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(n[nH]1)c1cscc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H25N3O3S/c1-13-11-22(6-5-19(13,24)15-2-7-25-8-3-15)18(23)17-10-16(20-21-17)14-4-9-26-12-14/h4,9-10,12-13,15,24H,2-3,5-8,11H2,1H3,(H,20,21)/t13-,19+/m1/s1
• InChIKey: IHTFTNNCCPCGPM-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.241311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.45179
• LogD (pH = 7.4): 1.4458187
• Log P: 1.4518797
• 摩尔折射率: 101.6885 cm^3
• 极化性: 39.7114 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3