4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 723999
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C(N2CCCCCC2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(N1CCCCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-16-7-9-18(10-8-16)23-14-13-22(15-19(23)24)20(25)17(2)21-11-5-3-4-6-12-21/h7-10,17H,3-6,11-15H2,1-2H3
• InChIKey: OZFSFTZMGKFLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(1-azepanyl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304115
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30194885
• LogD (pH = 7.4): 1.4714587
• Log P: 2.290509
• 摩尔折射率: 99.4752 cm^3
• 极化性: 38.505024 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: 3.24
• LOG S: -4.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3