N-(6-fluoropyridin-3-yl)-4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carboxamide

• ChemBase编号: 861197
• 分子式: C16H22FN5O3
• 平均质量: 351.3759832
• 单一同位素质量: 351.17066781
• SMILES: C(=O)(N1CCN(CC(=O)N2CCOCC2)CC1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCOCC1)Nc1ccc(nc1)F
• InChI: InChI=1S/C16H22FN5O3/c17-14-2-1-13(11-18-14)19-16(24)22-5-3-20(4-6-22)12-15(23)21-7-9-25-10-8-21/h1-2,11H,3-10,12H2,(H,19,24)
• InChIKey: MBTHCPOMQZQDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.235847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97829336
• LogD (pH = 7.4): -0.61653394
• Log P: -0.6092651
• 摩尔折射率: 91.2901 cm^3
• 极化性: 33.788452 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3