N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 479744
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)CCCN1CCCCC1)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-15-8-9-18-16(13-15)17(21-22(18)2)14-20-19(24)7-6-12-23-10-4-3-5-11-23/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: VYNLNPIPHKLSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.803998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1585453
• LogD (pH = 7.4): 0.12523898
• Log P: 2.2270305
• 摩尔折射率: 108.7507 cm^3
• 极化性: 38.602077 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: 2.55
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6