2-(1H-indazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 646825
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(ncc2c1cccc2)CC(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C16H22N4O/c1-19-8-4-5-13(11-19)9-17-16(21)12-20-15-7-3-2-6-14(15)10-18-20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,17,21)
• InChIKey: NPHJDRSSFDZNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(1H-indazol-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.572605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3237271
• LogD (pH = 7.4): -0.7015221
• Log P: 0.8436641
• 摩尔折射率: 94.2629 cm^3
• 极化性: 33.230938 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: 1.41
• LOG S: -2.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4