N-(furan-2-ylmethyl)-4-(3-phenylpiperazin-1-yl)pyridine-2-carboxamide

• ChemBase编号: 650268
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCNC(C1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C21H22N4O2/c26-21(24-14-18-7-4-12-27-18)19-13-17(8-9-22-19)25-11-10-23-20(15-25)16-5-2-1-3-6-16/h1-9,12-13,20,23H,10-11,14-15H2,(H,24,26)
• InChIKey: WVSFHFNSSMORIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-(3-phenylpiperazin-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-(3-phenylpiperazin-1-yl)pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-(3-phenyl-1-piperazinyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.342546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5230391
• LogD (pH = 7.4): 1.1948158
• Log P: 2.3568156
• 摩尔折射率: 103.9745 cm^3
• 极化性: 39.45492 Å^3
• 极化表面积: 70.4 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: 2
• Log P: 0.15
• LOG S: -3.28
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5