(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 318822
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-4-7-21-13(3)15(10-19-21)18(23)20-8-5-14(16(22)11-20)17-12(2)6-9-24-17/h6,9-10,14,16,22H,4-5,7-8,11H2,1-3H3/t14-,16-/m1/s1
• InChIKey: PCCYGXXFDBNEFF-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4784882
• LogD (pH = 7.4): 2.4785314
• Log P: 2.478532
• 摩尔折射率: 108.3119 cm^3
• 极化性: 36.31003 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.58
• LOG S: -3.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4