1-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 542268
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(CC(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)CCC1=O)C1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H29N3O2/c1-16-3-2-4-17(13-16)14-22-9-11-23(12-10-22)21(26)18-5-8-20(25)24(15-18)19-6-7-19/h2-4,13,18-19H,5-12,14-15H2,1H3
• InChIKey: XTXCOEJMABFKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07130597
• LogD (pH = 7.4): 1.4881897
• Log P: 1.6582756
• 摩尔折射率: 102.3722 cm^3
• 极化性: 39.628277 Å^3
• 极化表面积: 43.86 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: 2.56
• LOG S: -1.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4