1-[2-(pyridin-4-yl)ethyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine

• ChemBase编号: 750168
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C22H28N4O/c27-22(21-4-2-1-3-20(21)19-7-11-24-17-19)26-15-13-25(14-16-26)12-8-18-5-9-23-10-6-18/h1-6,9-10,19,24H,7-8,11-17H2
• InChIKey: DSVWAEYBKIMFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)ethyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[2-(pyridin-4-yl)ethyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• 别名: 1-[2-(4-pyridinyl)ethyl]-4-[2-(3-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9890563
• LogD (pH = 7.4): -1.3208482
• Log P: 1.6522697
• 摩尔折射率: 108.9336 cm^3
• 极化性: 41.717354 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.26
• LOG S: -2.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5