N-({1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 695574
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-12(22)18-10-13-5-7-21(8-6-13)11-17-15-9-14(23-2)3-4-16(15)19-20-17/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WETQJFKBGKZFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.078275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5058633
• LogD (pH = 7.4): 0.19235775
• Log P: 0.65213025
• 摩尔折射率: 90.2004 cm^3
• 极化性: 35.733543 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5