N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 715268
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CCC(CC1)O)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H30N4O2/c1-15-10-16(2)12-17(11-15)26-21-5-3-4-20(19(21)13-23-26)24-22(28)14-25-8-6-18(27)7-9-25/h10-13,18,20,27H,3-9,14H2,1-2H3,(H,24,28)
• InChIKey: ZJYFQBYEOQJGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.06205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5054375
• LogD (pH = 7.4): 1.8538091
• Log P: 1.9929668
• 摩尔折射率: 111.7859 cm^3
• 极化性: 43.004 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.55
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4