N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 613319
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(NCC1(c2cc(F)ccc2)CCOCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-21-17-11-14(5-8-22-17)18(24)23-13-19(6-9-25-10-7-19)15-3-2-4-16(20)12-15/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: OIAHKBIYXGWUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.327268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.87624
• LogD (pH = 7.4): 1.9720386
• Log P: 1.973419
• 摩尔折射率: 96.3865 cm^3
• 极化性: 35.52727 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.91
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5