6-{4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 605018
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(sc2c(c1C)cccc2)CN1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1sc2c(c1C)cccc2
• InChI: InChI=1S/C20H22N4OS/c1-14-16-4-2-3-5-17(16)26-18(14)13-23-8-10-24(11-9-23)19-7-6-15(12-22-19)20(21)25/h2-7,12H,8-11,13H2,1H3,(H2,21,25)
• InChIKey: RYRUCEDFLNVPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(3-methyl-1-benzothien-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.152031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6756991
• LogD (pH = 7.4): 2.4534683
• Log P: 3.4021933
• 摩尔折射率: 106.5497 cm^3
• 极化性: 40.92389 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4