3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 694827
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N4O3/c1-2-32-23-11-6-3-8-20(23)19-29-15-12-26-25(31)22(29)18-24(30)28-14-7-13-27(16-17-28)21-9-4-5-10-21/h3,6,8,11,21-22H,2,4-5,7,9-10,12-19H2,1H3,(H,26,31)
• InChIKey: YJRBVDJQVGNVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(2-ethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.084545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1656013
• LogD (pH = 7.4): -0.012694653
• Log P: 1.6661141
• 摩尔折射率: 126.1206 cm^3
• 极化性: 49.275463 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -0.76
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5