1-[3-(thiophene-2-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 433069
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2sccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-16(14(2)21(3)20-13)8-9-18(23)22-10-4-6-15(12-22)19(24)17-7-5-11-25-17/h5,7,11,15H,4,6,8-10,12H2,1-3H3
• InChIKey: WGEFSHSANWTMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(thiophene-2-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(thiophene-2-carbonyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-thienyl{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.252608
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.348382
• LogD (pH = 7.4): 2.3508706
• Log P: 2.3509023
• 摩尔折射率: 111.1617 cm^3
• 极化性: 37.80772 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5