methyl 5-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 740390
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: N1(C(=O)CCCC(=O)OC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H30ClN3O3/c1-28-21(27)9-3-8-20(26)25-10-4-7-19(16-25)24-13-11-23(12-14-24)18-6-2-5-17(22)15-18/h2,5-6,15,19H,3-4,7-14,16H2,1H3
• InChIKey: KSCOACXWJOOFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53596514
• LogD (pH = 7.4): 2.2228646
• Log P: 2.6588829
• 摩尔折射率: 111.1064 cm^3
• 极化性: 43.01943 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6