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

• ChemBase编号: 451826
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O/c28-23(21-9-7-20(8-10-21)18-25-12-4-1-5-13-25)27-16-14-26(15-17-27)19-22-6-2-3-11-24-22/h2-3,6-11H,1,4-5,12-19H2
• InChIKey: OVAWHEIHJJIXNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9939066
• LogD (pH = 7.4): 0.93907315
• Log P: 2.4983933
• 摩尔折射率: 113.5981 cm^3
• 极化性: 43.714546 Å^3
• 极化表面积: 39.68 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: 0.93
• LOG S: -1.45
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5