N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 521934
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H21ClN4O/c1-11(22)18-12-5-4-8-21(9-12)10-14-16-13(17)6-3-7-15(16)20(2)19-14/h3,6-7,12H,4-5,8-10H2,1-2H3,(H,18,22)
• InChIKey: GVSLUDMZTRBGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl}acetamide
• 别名: N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.983751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4381504
• LogD (pH = 7.4): 1.475508
• Log P: 1.5343244
• 摩尔折射率: 98.7192 cm^3
• 极化性: 35.01275 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3