4-(oxan-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 592859
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H28N4O3/c25-19-5-2-8-24(19)18-4-1-3-16(15-18)21-20(26)23-11-9-22(10-12-23)17-6-13-27-14-7-17/h1,3-4,15,17H,2,5-14H2,(H,21,26)
• InChIKey: LDSMKRVMKGUUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxan-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(oxan-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• 别名: N-[3-(2-oxopyrrolidin-1-yl)phenyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.116883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8134105
• LogD (pH = 7.4): -0.08302688
• Log P: 0.46184784
• 摩尔折射率: 104.7909 cm^3
• 极化性: 39.68534 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.76
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3