4-(1-acetylpiperidin-4-yl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 536840
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN(C2CCN(C(=O)C)CC2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-4-5-18(12-16(15)2)13-23-11-10-22(14-20(23)25)19-6-8-21(9-7-19)17(3)24/h4-5,12,19H,6-11,13-14H2,1-3H3
• InChIKey: VNPIQNWSOFXWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-acetylpiperidin-4-yl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-acetylpiperidin-4-yl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(1-acetylpiperidin-4-yl)-1-(3,4-dimethylbenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15430397
• LogD (pH = 7.4): 1.0493706
• Log P: 1.1420537
• 摩尔折射率: 100.1366 cm^3
• 极化性: 38.43763 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3