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

• ChemBase编号: 683617
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H23ClN4O/c1-12(23)19-9-13-5-4-8-22(10-13)11-15-17-14(18)6-3-7-16(17)21(2)20-15/h3,6-7,13H,4-5,8-11H2,1-2H3,(H,19,23)
• InChIKey: YFXORHXLDHMOON-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}methyl)acetamide
• IUPAC传统名: N-({1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.155937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24491073
• LogD (pH = 7.4): 1.3132918
• Log P: 1.5790789
• 摩尔折射率: 103.6592 cm^3
• 极化性: 36.85435 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4