N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 433614
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1n[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26-14-7-10-19(16-26)17-27(15-13-18-8-3-2-4-9-18)23(28)22-20-11-5-6-12-21(20)24-25-22/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,24,25)
• InChIKey: FPCRIKFABVMFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.212603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47955957
• LogD (pH = 7.4): 2.1766534
• Log P: 3.310459
• 摩尔折射率: 114.1108 cm^3
• 极化性: 44.492916 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6