4-cyclopentyl-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 412321
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C1(CC(=O)N2CCN(c3ccc(cc3)OC)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C22H32N4O3/c1-29-19-8-6-17(7-9-19)24-12-14-25(15-13-24)21(27)16-20-22(28)23-10-11-26(20)18-4-2-3-5-18/h6-9,18,20H,2-5,10-16H2,1H3,(H,23,28)
• InChIKey: ZJLUJHMVDDJUEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52636385
• LogD (pH = 7.4): 1.096654
• Log P: 1.4159936
• 摩尔折射率: 112.3925 cm^3
• 极化性: 43.374527 Å^3
• 极化表面积: 65.12 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: 1.98
• LOG S: -1.83
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4