4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 584763
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)CC(C)C)CC2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)14-19(25)22-10-8-17(9-11-22)21(27)23-12-13-24(20(26)15-23)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: WAJMWFYWEAGYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[1-(3-methylbutanoyl)-4-piperidinyl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302569
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1675335
• LogD (pH = 7.4): 1.1675339
• Log P: 1.1675339
• 摩尔折射率: 103.5421 cm^3
• 极化性: 40.115444 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4