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

• ChemBase编号: 326739
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C1(CC(=O)N2CCN(Cc3c(OC)cccc3)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C23H34N4O3/c1-30-21-9-5-2-6-18(21)17-25-12-14-26(15-13-25)22(28)16-20-23(29)24-10-11-27(20)19-7-3-4-8-19/h2,5-6,9,19-20H,3-4,7-8,10-17H2,1H3,(H,24,29)
• InChIKey: OGVJHOQNPVFUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7376419
• LogD (pH = 7.4): 0.8764578
• Log P: 1.2493464
• 摩尔折射率: 116.5066 cm^3
• 极化性: 45.5944 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -0.68
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5