N-ethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 462354
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCN(CC2)CCOc2ccccc2)cc(C(=O)NCC)ccn1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20(25)17-8-9-22-19(16-17)24-12-10-23(11-13-24)14-15-26-18-6-4-3-5-7-18/h3-9,16H,2,10-15H2,1H3,(H,21,25)
• InChIKey: SMWJOYLUXLIDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: N-ethyl-2-[4-(2-phenoxyethyl)-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.31595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50885993
• LogD (pH = 7.4): 2.0932224
• Log P: 2.3803682
• 摩尔折射率: 103.9692 cm^3
• 极化性: 39.203106 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7