1-(4-methylphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 598921
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN(C(=O)CC2CCN(CC2)CCC)CC1)c1ccc(cc1)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-10-22-11-8-18(9-12-22)15-20(25)23-13-14-24(21(26)16-23)19-6-4-17(2)5-7-19/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: WMNVVXFROUGBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(1-propyl-4-piperidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30602
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2506601
• LogD (pH = 7.4): 0.14743344
• Log P: 2.0898693
• 摩尔折射率: 104.3833 cm^3
• 极化性: 40.347076 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5