3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-cyclopentylpiperazin-2-one

• ChemBase编号: 619556
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: C1(CC(=O)N2CCN(c3cc(ccc3C)Cl)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cc(Cl)ccc1C)C1CCCC1
• InChI: InChI=1S/C22H31ClN4O2/c1-16-6-7-17(23)14-19(16)25-10-12-26(13-11-25)21(28)15-20-22(29)24-8-9-27(20)18-4-2-3-5-18/h6-7,14,18,20H,2-5,8-13,15H2,1H3,(H,24,29)
• InChIKey: VAAOHPBVEIRMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-cyclopentylpiperazin-2-one
• IUPAC传统名: 3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-cyclopentylpiperazin-2-one
• 别名: 3-{2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-4-cyclopentyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.192517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7619138
• LogD (pH = 7.4): 2.3719573
• Log P: 2.6911309
• 摩尔折射率: 115.7753 cm^3
• 极化性: 44.490093 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.17
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4