N-(3,4-dimethylphenyl)-1-(1H-indazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 351398
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N4O/c1-14-9-10-16(12-15(14)2)22-17-6-5-11-25(13-17)21(26)20-18-7-3-4-8-19(18)23-24-20/h3-4,7-10,12,17,22H,5-6,11,13H2,1-2H3,(H,23,24)
• InChIKey: PCTINBUNKYJUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(1H-indazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(1H-indazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(1H-indazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.197167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5974824
• LogD (pH = 7.4): 3.7441373
• Log P: 3.7470567
• 摩尔折射率: 106.1493 cm^3
• 极化性: 40.24616 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.95
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3