1-[(3-methylphenyl)methyl]-4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 361561
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCc2ccccc2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-21-7-5-10-23(17-21)18-29-15-16-30(20-26(29)32)27(33)24-12-13-25(31)28(19-24)14-6-11-22-8-3-2-4-9-22/h2-5,7-10,17,24H,6,11-16,18-20H2,1H3
• InChIKey: FVDLEXVIAAWFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416546
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7501621
• LogD (pH = 7.4): 2.7501624
• Log P: 2.7501624
• 摩尔折射率: 128.8107 cm^3
• 极化性: 49.63355 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.11
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7