4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 793106
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(CC(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)CCC1=O)C1CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C22H29N3O3/c1-15-9-16(2)11-17(10-15)12-23-7-8-24(14-21(23)27)22(28)18-3-6-20(26)25(13-18)19-4-5-19/h9-11,18-19H,3-8,12-14H2,1-2H3
• InChIKey: UYKTZYLPNXQTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.271445
• LogD (pH = 7.4): 1.2714453
• Log P: 1.2714453
• 摩尔折射率: 107.0945 cm^3
• 极化性: 41.08761 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: 2.91
• LOG S: -1.61
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4