1-(4-methylphenyl)-4-[4-(piperidin-1-yl)pentanoyl]piperazin-2-one

• ChemBase编号: 514869
• 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)CCC(N2CCCCC2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCC(N1CCCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-17-6-9-19(10-7-17)24-15-14-23(16-21(24)26)20(25)11-8-18(2)22-12-4-3-5-13-22/h6-7,9-10,18H,3-5,8,11-16H2,1-2H3
• InChIKey: VYVAEDSGWFTKPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3060255
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1969439
• LogD (pH = 7.4): -0.024618253
• Log P: 2.2194252
• 摩尔折射率: 104.2535 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: 2.89
• LOG S: -4.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5