4-(1-ethyl-3-methylpiperidine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 374150
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-4-21-11-5-10-20(3,15-21)19(25)22-12-13-23(18(24)14-22)17-8-6-16(2)7-9-17/h6-9H,4-5,10-15H2,1-3H3
• InChIKey: SANCIOCEQFSTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methylpiperidine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-3-methylpiperidine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3247744
• LogD (pH = 7.4): -0.14849582
• Log P: 2.090667
• 摩尔折射率: 99.6312 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: 2.63
• LOG S: -3.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3