1-(2-cyclohexylethyl)-3-hydroxy-3-({[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}methyl)piperidin-2-one

• ChemBase编号: 747314
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C1(=O)C(O)(CNCCC(=O)N2CCCC2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C21H37N3O3/c25-19(23-13-4-5-14-23)9-12-22-17-21(27)11-6-15-24(20(21)26)16-10-18-7-2-1-3-8-18/h18,22,27H,1-17H2
• InChIKey: OVTRGSLCJFYXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl}piperidin-2-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.452994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.753005
• LogD (pH = 7.4): -0.15324073
• Log P: 1.1712253
• 摩尔折射率: 106.3005 cm^3
• 极化性: 41.791245 Å^3
• 极化表面积: 72.88 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: 1.95
• LOG S: -3.63
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8