N-methyl-1-(5-methyl-1H-indazole-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 506750
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-17-10-11-21-20(15-17)22(25-24-21)23(28)27-13-6-9-19(16-27)26(2)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: FWQCADISQNRCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(5-methyl-1H-indazole-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-(5-methyl-1H-indazole-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.404404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80252886
• LogD (pH = 7.4): 2.406819
• Log P: 3.8069706
• 摩尔折射率: 114.212 cm^3
• 极化性: 44.33299 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5