1-cyclohexyl-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 625562
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H33N3O/c26-22(19-10-8-18(9-11-19)20-5-4-12-23-17-20)25-15-13-24(14-16-25)21-6-2-1-3-7-21/h8-11,20-21,23H,1-7,12-17H2
• InChIKey: DCXZNGRLVXWCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[4-(piperidin-3-yl)benzoyl]piperazine
• 别名: 1-cyclohexyl-4-(4-piperidin-3-ylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6510742
• LogD (pH = 7.4): -0.16847835
• Log P: 3.100647
• 摩尔折射率: 107.3381 cm^3
• 极化性: 41.583008 Å^3
• 极化表面积: 35.58 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: 2.74
• LOG S: -4.13
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3