1-cyclopentyl-4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-2-one

• ChemBase编号: 665141
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C(c2c(C)cccc2)N(C)C)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-8-4-7-11-17(15)19(21(2)3)20(25)22-12-13-23(18(24)14-22)16-9-5-6-10-16/h4,7-8,11,16,19H,5-6,9-10,12-14H2,1-3H3
• InChIKey: GTFKMDOOIHOPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(dimethylamino)(2-methylphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.427776
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40642893
• LogD (pH = 7.4): 1.8662798
• Log P: 2.0599828
• 摩尔折射率: 99.2318 cm^3
• 极化性: 38.513798 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4