1-cyclopentyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one

• ChemBase编号: 648248
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)C1CCCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-7-6-8-16(13-15)19(21(2)3)20(25)22-11-12-23(18(24)14-22)17-9-4-5-10-17/h6-8,13,17,19H,4-5,9-12,14H2,1-3H3
• InChIKey: NUBAKLYJPIOJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(dimethylamino)(3-methylphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45748067
• LogD (pH = 7.4): 1.884604
• Log P: 2.0599828
• 摩尔折射率: 99.2318 cm^3
• 极化性: 38.5135 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
• Acid pKa: 19.427776

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