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

• ChemBase编号: 637087
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H23N3O2S/c21-16(5-1-3-13-11-18-19-12-13)20-8-6-14(7-9-20)17(22)15-4-2-10-23-15/h2,4,10-12,14,17,22H,1,3,5-9H2,(H,18,19)
• InChIKey: BKOJZLYHGWIKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.920363
• LogD (pH = 7.4): 1.9205048
• Log P: 1.9205068
• 摩尔折射率: 91.5856 cm^3
• 极化性: 34.91523 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6