1-(pyridin-4-yl)-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 448069
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-21(19-5-3-18(4-6-19)17-23-11-1-2-12-23)25-15-13-24(14-16-25)20-7-9-22-10-8-20/h3-10H,1-2,11-17H2
• InChIKey: CLGSQKXTVHAZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-(pyridin-4-yl)-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine
• 别名: 1-pyridin-4-yl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.083522
• LogD (pH = 7.4): -0.38147172
• Log P: 2.139
• 摩尔折射率: 105.4052 cm^3
• 极化性: 39.632282 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.29
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4