N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 368537
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)CCC1CN(CCC1)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C19H28N4O/c1-3-23-18-9-5-4-8-16(18)17(21-23)13-20-19(24)11-10-15-7-6-12-22(2)14-15/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,20,24)
• InChIKey: JEKPBNDKPKSYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2430562
• LogD (pH = 7.4): 0.3060115
• Log P: 2.0006282
• 摩尔折射率: 108.2581 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6