5-(4-cyclohexylpiperazine-1-carbonyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 853635
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N3O2/c29-24-14-13-22(20-28(24)15-7-10-21-8-3-1-4-9-21)25(30)27-18-16-26(17-19-27)23-11-5-2-6-12-23/h1,3-4,8-9,22-23H,2,5-7,10-20H2
• InChIKey: OTTCVDSKQUDHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63014436
• LogD (pH = 7.4): 2.403167
• Log P: 3.21179
• 摩尔折射率: 120.49 cm^3
• 极化性: 47.07783 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 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: -2.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6