3-(1-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 488235
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCC(CCC(=O)N)CC1)O
• Canonical SMILES: NC(=O)CCC1CCN(CC1)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C22H39N3O3/c23-20(26)8-7-19-9-14-24(15-10-19)17-22(28)12-4-13-25(21(22)27)16-11-18-5-2-1-3-6-18/h18-19,28H,1-17H2,(H2,23,26)
• InChIKey: HSSZZZIVPMOZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)propanamide
• 别名: 3-(1-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.453204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7099465
• LogD (pH = 7.4): -0.48234487
• Log P: 1.6924083
• 摩尔折射率: 111.0348 cm^3
• 极化性: 43.63027 Å^3
• 极化表面积: 86.87 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: 2.24
• LOG S: -3.98
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8