N-cyclopropyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 727014
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nccc(c1)C(=O)NC1CC1)N1CCOCC1
• InChI: InChI=1S/C21H25N3O2/c1-15(24-10-12-26-13-11-24)16-2-4-17(5-3-16)20-14-18(8-9-22-20)21(25)23-19-6-7-19/h2-5,8-9,14-15,19H,6-7,10-13H2,1H3,(H,23,25)
• InChIKey: ZYRCKOPSHGSUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(1-morpholin-4-ylethyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.544114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52418107
• LogD (pH = 7.4): 2.1411521
• Log P: 2.4680014
• 摩尔折射率: 101.8876 cm^3
• 极化性: 40.558186 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5