1-(2-methoxyphenyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one

• ChemBase编号: 501795
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(=O)C2(N3CCCC3)CCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-9-3-2-8-17(18)24-15-14-22(16-19(24)25)20(26)21(10-4-5-11-21)23-12-6-7-13-23/h2-3,8-9H,4-7,10-16H2,1H3
• InChIKey: MWBRFYLNGJCPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.254195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1817948
• LogD (pH = 7.4): 0.5573741
• Log P: 1.7443638
• 摩尔折射率: 103.6543 cm^3
• 极化性: 40.378498 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4