N-ethyl-2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 530839
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1nccc(c1)C(=O)NCC
• InChI: InChI=1S/C19H26N4O2S/c1-2-20-19(25)15-5-7-21-18(12-15)23-9-8-22(16(13-23)6-10-24)14-17-4-3-11-26-17/h3-5,7,11-12,16,24H,2,6,8-10,13-14H2,1H3,(H,20,25)
• InChIKey: DWPOXHXPWCNSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: N-ethyl-2-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.305006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44277057
• LogD (pH = 7.4): 1.283071
• Log P: 1.803298
• 摩尔折射率: 105.7474 cm^3
• 极化性: 39.65289 Å^3
• 极化表面积: 68.7 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: 2
• Log P: -0.93
• LOG S: -2.45
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7