N-[4-(pyridin-3-yloxy)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 783575
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CNCC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-20(25-12-10-24(11-13-25)17-7-9-22-14-17)23-16-3-5-18(6-4-16)27-19-2-1-8-21-15-19/h1-6,8,15,17,22H,7,9-14H2,(H,23,26)
• InChIKey: ILNSJXAWWRZPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-[4-(pyridin-3-yloxy)phenyl]-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.864793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2910082
• LogD (pH = 7.4): -1.9647856
• Log P: 1.0382955
• 摩尔折射率: 104.8161 cm^3
• 极化性: 40.25785 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4