4-[4-(oxan-4-yl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 460207
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(C(=O)N2CCN(CC2)C2CCOCC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c25-19-13-17(15-24(19)14-16-1-5-21-6-2-16)20(26)23-9-7-22(8-10-23)18-3-11-27-12-4-18/h1-2,5-6,17-18H,3-4,7-15H2
• InChIKey: CACVQMLZGHOMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxan-4-yl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(oxan-4-yl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 1-(4-pyridinylmethyl)-4-{[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3567154
• LogD (pH = 7.4): -1.5309595
• Log P: -1.0217654
• 摩尔折射率: 101.8374 cm^3
• 极化性: 39.518654 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.38
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4