N-ethyl-6-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 713464
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C19H26N4O2S/c1-2-20-19(25)16-3-4-18(21-11-16)23-8-7-22(17(13-23)5-9-24)12-15-6-10-26-14-15/h3-4,6,10-11,14,17,24H,2,5,7-9,12-13H2,1H3,(H,20,25)
• InChIKey: UWEZOGGOFCSKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Log P: 1.6708585
• 摩尔折射率: 105.9633 cm^3
• 极化性: 39.650013 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
• Acid pKa: 14.593714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36185494
• LogD (pH = 7.4): 1.2956189

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2