1-(oxolan-2-ylmethyl)-4-[4-(piperidin-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 580265
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCN(CC2OCCC2)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H33N3O2/c26-22(25-14-12-24(13-15-25)18-21-5-4-16-27-21)20-8-6-19(7-9-20)17-23-10-2-1-3-11-23/h6-9,21H,1-5,10-18H2
• InChIKey: PRWKGFYKNVMTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-4-[4-(piperidin-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-4-[4-(piperidin-1-ylmethyl)benzoyl]piperazine
• 别名: 1-[4-(1-piperidinylmethyl)benzoyl]-4-(tetrahydro-2-furanylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2505584
• LogD (pH = 7.4): 0.65757585
• Log P: 2.3287098
• 摩尔折射率: 109.9193 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5