1-(cyclohexylmethyl)-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 709690
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CN3C(=O)CCC3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H37N3O3/c27-21-7-4-12-25(21)15-19-10-13-24(14-11-19)23(29)20-8-9-22(28)26(17-20)16-18-5-2-1-3-6-18/h18-20H,1-17H2
• InChIKey: KSXNINPOXSPBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1632835
• LogD (pH = 7.4): 1.1632843
• Log P: 1.1632844
• 摩尔折射率: 112.6377 cm^3
• 极化性: 43.815056 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.68
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5