5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 530419
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C22H31ClN4O3/c23-19-3-1-2-4-20(19)25-9-11-26(12-10-25)22(29)18-5-6-21(28)27(17-18)8-7-24-13-15-30-16-14-24/h1-4,18H,5-17H2
• InChIKey: OSWRPOQXDDUYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37026685
• LogD (pH = 7.4): 1.2154776
• Log P: 1.2501254
• 摩尔折射率: 117.9041 cm^3
• 极化性: 45.286587 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 1.36
• LOG S: -0.88
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5