5-(oxolan-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]thiophene-2-carboxamide

• ChemBase编号: 397929
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: s1c(C(=O)NC2CCN(c3nccnc3)CC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H22N4O2S/c23-18(16-4-3-15(25-16)14-2-1-11-24-14)21-13-5-9-22(10-6-13)17-12-19-7-8-20-17/h3-4,7-8,12-14H,1-2,5-6,9-11H2,(H,21,23)
• InChIKey: UAYRNSOUNYYMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]thiophene-2-carboxamide
• 别名: N-[1-(2-pyrazinyl)-4-piperidinyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 摩尔折射率: 97.4347 cm^3
• 极化性: 36.62135 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.999128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.51115
• LogD (pH = 7.4): 1.5112617
• Log P: 1.5112633

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.84