N-ethyl-2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 345013
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(N2CCN(Cc3cc(F)ccc3)CC2)cc(C(=O)NCC)ccn1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-21-19(25)16-6-7-22-18(13-16)24-10-8-23(9-11-24)14-15-4-3-5-17(20)12-15/h3-7,12-13H,2,8-11,14H2,1H3,(H,21,25)
• InChIKey: GNBDJSMUYDYTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: N-ethyl-2-[4-(3-fluorobenzyl)-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.31595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1305643
• LogD (pH = 7.4): 2.4694543
• Log P: 2.6034937
• 摩尔折射率: 98.246 cm^3
• 极化性: 36.34123 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: 3
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.02
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5