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

• ChemBase编号: 723246
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H22N4OS/c1-12-3-4-15(22-12)11-19-9-6-14(7-10-19)20-16(5-8-17-20)18-13(2)21/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,18,21)
• InChIKey: QHXUJUHNIJWIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0682842
• LogD (pH = 7.4): 0.59611005
• Log P: 2.0381286
• 摩尔折射率: 101.0876 cm^3
• 极化性: 33.80039 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4