N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 474463
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)c(N2CCOCC2)nccc1
• Canonical SMILES: CC(CN(C(=O)c1cccnc1N1CCOCC1)Cc1cscc1)C
• InChI: InChI=1S/C19H25N3O2S/c1-15(2)12-22(13-16-5-11-25-14-16)19(23)17-4-3-6-20-18(17)21-7-9-24-10-8-21/h3-6,11,14-15H,7-10,12-13H2,1-2H3
• InChIKey: VQWPJRIOZZZSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-isobutyl-2-morpholin-4-yl-N-(3-thienylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1563778
• LogD (pH = 7.4): 3.284852
• Log P: 3.286785
• 摩尔折射率: 102.0521 cm^3
• 极化性: 38.193775 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.53
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6