4-(piperidin-1-yl)-1-[4-(piperidin-3-yl)benzoyl]piperidine

• ChemBase编号: 448211
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(N1CCC(N2CCCCC2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C22H33N3O/c26-22(19-8-6-18(7-9-19)20-5-4-12-23-17-20)25-15-10-21(11-16-25)24-13-2-1-3-14-24/h6-9,20-21,23H,1-5,10-17H2
• InChIKey: ABAGFICHWILCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[4-(piperidin-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-(piperidin-1-yl)-1-[4-(piperidin-3-yl)benzoyl]piperidine
• 别名: 1'-(4-piperidin-3-ylbenzoyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2927084
• LogD (pH = 7.4): -2.365711
• Log P: 2.3314292
• 摩尔折射率: 107.8669 cm^3
• 极化性: 41.583027 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: 2.36
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3