5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one

• ChemBase编号: 360050
• 分子式: C23H31ClN4O3
• 平均质量: 446.97024
• 单一同位素质量: 446.20846855
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN4O3/c24-19-5-1-2-6-20(19)25-13-15-27(16-14-25)23(31)18-8-9-22(30)28(17-18)12-4-11-26-10-3-7-21(26)29/h1-2,5-6,18H,3-4,7-17H2
• InChIKey: GRERMWXRRYUVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• 别名: 5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98247916
• LogD (pH = 7.4): 0.9824829
• Log P: 0.98248297
• 摩尔折射率: 120.8615 cm^3
• 极化性: 46.12888 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.05
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6