5-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 394429
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H24N4OS/c1-13-2-3-16-14(10-13)11-17(25-16)19(24)22-15-4-8-23(9-5-15)18-12-20-6-7-21-18/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,22,24)
• InChIKey: DZEOSMRAMSCBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.756409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.909082
• LogD (pH = 7.4): 2.9091938
• Log P: 2.9091952
• 摩尔折射率: 100.8412 cm^3
• 极化性: 37.579792 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3