1-(2,2-dimethylpropyl)-3-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 362887
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: n1(nc(c(c1C)CC)C)CCNCC1(C(=O)N(CC(C)(C)C)CCC1)O
• Canonical SMILES: CCc1c(C)nn(c1C)CCNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C20H36N4O2/c1-7-17-15(2)22-24(16(17)3)12-10-21-13-20(26)9-8-11-23(18(20)25)14-19(4,5)6/h21,26H,7-14H2,1-6H3
• InChIKey: VOPXEMQBKXAJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-({[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9237004
• LogD (pH = 7.4): 0.6112164
• Log P: 2.0699306
• 摩尔折射率: 116.455 cm^3
• 极化性: 40.75184 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8