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

• ChemBase编号: 320941
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-6-7-17(12-16(15)2)26-21-5-3-4-20(19(21)13-23-26)24-22(28)14-25-10-8-18(27)9-11-25/h6-7,12-13,18,20,27H,3-5,8-11,14H2,1-2H3,(H,24,28)
• InChIKey: YVURSXMVGZKQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[1-(3,4-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: 14.05168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5054344
• LogD (pH = 7.4): 1.8538083
• Log P: 1.9929668
• 摩尔折射率: 111.7859 cm^3
• 极化性: 43.00235 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: 2.19
• LOG S: -4.43
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4