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

• ChemBase编号: 336082
• 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([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-19-12-17(16-5-1-2-6-18(16)22-19)20(25)21-14-7-9-23(10-8-14)13-15-4-3-11-26-15/h1-6,11-12,14H,7-10,13H2,(H,21,25)(H,22,24)
• InChIKey: BUOJDYIVFWNBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[1-(2-thienylmethyl)-4-piperidinyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.370593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73277646
• LogD (pH = 7.4): 1.0125471
• Log P: 2.1691236
• 摩尔折射率: 104.9509 cm^3
• 极化性: 39.287636 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: 1.78
• LOG S: -3.4
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4