1-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 613477
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)C1(CN(CCC1)CC)C)cccc2)CC
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C19H28N4O/c1-4-22-12-8-11-19(3,14-22)18(24)20-13-16-15-9-6-7-10-17(15)23(5-2)21-16/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H,20,24)
• InChIKey: VWCUBGSMNOEDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-ethylindazol-3-yl)methyl]-3-methylpiperidine-3-carboxamide
• 别名: 1-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.376936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0597311
• LogD (pH = 7.4): 0.1057017
• Log P: 2.3582342
• 摩尔折射率: 108.2546 cm^3
• 极化性: 38.68267 Å^3
• 极化表面积: 50.16 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: 2.7
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5