1-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 734984
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)NC2CCN(Cc3sccc3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-19-17-6-2-1-5-16(17)18(12-21-19)20(25)22-14-7-9-23(10-8-14)13-15-4-3-11-26-15/h1-6,11-12,14H,7-10,13H2,(H,21,24)(H,22,25)
• InChIKey: RGBZHHHORQWHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 1-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2H-isoquinoline-4-carboxamide
• 别名: 1-oxo-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0056767
• LogD (pH = 7.4): 0.73962694
• Log P: 1.896211
• 摩尔折射率: 103.1075 cm^3
• 极化性: 39.083706 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4