4-(1-cycloheptyl-6-oxopiperidine-3-carbonyl)-1-cyclopentylpiperazin-2-one

• ChemBase编号: 342037
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(C(=O)N2CC(=O)N(CC2)C2CCCC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H35N3O3/c26-20-12-11-17(15-25(20)19-7-3-1-2-4-8-19)22(28)23-13-14-24(21(27)16-23)18-9-5-6-10-18/h17-19H,1-16H2
• InChIKey: YBFYUYGSXRMYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cycloheptyl-6-oxopiperidine-3-carbonyl)-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-(1-cycloheptyl-6-oxopiperidine-3-carbonyl)-1-cyclopentylpiperazin-2-one
• 别名: 4-[(1-cycloheptyl-6-oxo-3-piperidinyl)carbonyl]-1-cyclopentyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43002
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6531055
• LogD (pH = 7.4): 1.6531059
• Log P: 1.6531059
• 摩尔折射率: 107.2167 cm^3
• 极化性: 41.97774 Å^3
• 极化表面积: 60.93 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: 3.86
• LOG S: -2.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3