4-(1-ethylpiperidine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 480332
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2N(CC)CCCC2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O2/c1-3-20-11-5-4-6-17(20)19(24)21-12-13-22(18(23)14-21)16-9-7-15(2)8-10-16/h7-10,17H,3-6,11-14H2,1-2H3
• InChIKey: CLHXQHDNXFXNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-ethylpiperidine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-2-piperidinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30411
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31467187
• LogD (pH = 7.4): 1.384372
• Log P: 1.8459404
• 摩尔折射率: 94.8742 cm^3
• 极化性: 36.66342 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: 2.29
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3