3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 617960
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3n[nH]c(c3C)C)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N3O2S/c1-11-7-9-24-18(11)14-6-8-21(10-16(14)22)17(23)5-4-15-12(2)13(3)19-20-15/h7,9,14,16,22H,4-6,8,10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: GCPFGTRPAXVSDK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.34437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.287358
• LogD (pH = 7.4): 2.287594
• Log P: 2.287597
• 摩尔折射率: 97.0931 cm^3
• 极化性: 36.517433 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4