N-(1-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 741418
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C2CCCCC2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C21H30N4OS/c1-16(26)23-21-9-12-22-25(21)18-10-13-24(14-11-18)15-19-7-8-20(27-19)17-5-3-2-4-6-17/h7-9,12,17-18H,2-6,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: SSBAVKRHIHOYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[(5-cyclohexyl-2-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.61312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6313074
• LogD (pH = 7.4): 2.3436103
• Log P: 3.6396966
• 摩尔折射率: 122.084 cm^3
• 极化性: 42.270096 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5