1-cyclopentyl-4-[4-(piperidin-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 780124
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2ccc(cc2)C2CNCCC2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H29N3O2/c25-20-15-23(12-13-24(20)19-5-1-2-6-19)21(26)17-9-7-16(8-10-17)18-4-3-11-22-14-18/h7-10,18-19,22H,1-6,11-15H2
• InChIKey: FCNJCPGCXZVIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(piperidin-3-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(piperidin-3-yl)benzoyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-(4-piperidin-3-ylbenzoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.417675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4624726
• LogD (pH = 7.4): -0.7499336
• Log P: 1.7558266
• 摩尔折射率: 102.4182 cm^3
• 极化性: 39.410076 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3