1-(cyclobutylmethyl)-3-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 651082
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1n(c2c(c1CNCC1(C(=O)N(CC3CCC3)CCC1)O)cc(cc2)C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nn(c2c1cc(C)cc2)C)CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-15-7-8-19-17(11-15)18(23-24(19)2)12-22-14-21(27)9-4-10-25(20(21)26)13-16-5-3-6-16/h7-8,11,16,22,27H,3-6,9-10,12-14H2,1-2H3
• InChIKey: FMPDMJZVQGXRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-({[(1,5-dimethylindazol-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3204133
• LogD (pH = 7.4): 1.3868372
• Log P: 1.9203743
• 摩尔折射率: 116.8426 cm^3
• 极化性: 42.158737 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6