1-(oxan-4-yl)-4-[4-(piperidin-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 777823
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(25-14-12-24(13-15-25)21-8-16-27-17-9-21)20-6-4-19(5-7-20)18-23-10-2-1-3-11-23/h4-7,21H,1-3,8-18H2
• InChIKey: XXBJHEFRHNZMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-[4-(piperidin-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-[4-(piperidin-1-ylmethyl)benzoyl]piperazine
• 别名: 1-[4-(1-piperidinylmethyl)benzoyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4580176
• LogD (pH = 7.4): -0.14148256
• Log P: 1.8713068
• 摩尔折射率: 110.1401 cm^3
• 极化性: 42.339104 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4