(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 368709
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1([C@H]2[C@@H](CN(Cc3oc(c4n[nH]cc4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N3O2S/c1-12-6-9-24-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(23-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: USKKSPKVDDOFSR-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20982663
• LogD (pH = 7.4): 1.9812702
• Log P: 2.932692
• 摩尔折射率: 95.3771 cm^3
• 极化性: 37.346966 Å^3
• 极化表面积: 65.29 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: 2
• Log P: 3.15
• LOG S: -3.39
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4