N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 513904
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)NCCC2OCCN(Cc3cnccc3)C2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCCC1OCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c21-17(15-4-9-23-13-15)19-6-3-16-12-20(7-8-22-16)11-14-2-1-5-18-10-14/h1-2,4-5,9-10,13,16H,3,6-8,11-12H2,(H,19,21)
• InChIKey: JPWZVNKSFPZPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide
• 别名: N-{2-[4-(pyridin-3-ylmethyl)morpholin-2-yl]ethyl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.960972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1758947
• LogD (pH = 7.4): 1.1982268
• Log P: 1.2546757
• 摩尔折射率: 91.2238 cm^3
• 极化性: 34.908768 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6