1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 433987
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1(nccc1CCC(=O)N1CCC(C(c2sccc2)O)CC1)C
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C17H23N3O2S/c1-19-14(6-9-18-19)4-5-16(21)20-10-7-13(8-11-20)17(22)15-3-2-12-23-15/h2-3,6,9,12-13,17,22H,4-5,7-8,10-11H2,1H3
• InChIKey: AGLRJPDUIRGMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: {1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3635886
• LogD (pH = 7.4): 1.3637062
• Log P: 1.3637079
• 摩尔折射率: 102.2321 cm^3
• 极化性: 34.836826 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5