3-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]oxolan-2-one

• ChemBase编号: 314987
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NC3C(=O)OCC3)CC2)cc1
• Canonical SMILES: O=C1OCCC1NC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c25-20(24-10-1-2-11-24)15-16-3-5-18(6-4-16)23-12-7-17(8-13-23)22-19-9-14-27-21(19)26/h3-6,17,19,22H,1-2,7-15H2
• InChIKey: SKIQUIDMGCUZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]oxolan-2-one
• IUPAC传统名: 3-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]oxolan-2-one
• 别名: 3-[(1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinyl)amino]dihydro-2(3H)-furanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024044108
• LogD (pH = 7.4): 1.0737536
• Log P: 1.1332716
• 摩尔折射率: 104.6026 cm^3
• 极化性: 40.406853 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5