3,5-difluoro-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 344382
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: c1(ncc(cc1F)F)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H18F2N4O2/c18-13-8-14(19)16(21-10-13)17(24)22-11-15(12-2-1-3-20-9-12)23-4-6-25-7-5-23/h1-3,8-10,15H,4-7,11H2,(H,22,24)
• InChIKey: XBYJQMAIMWGACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.857547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6880113
• LogD (pH = 7.4): 0.8650589
• Log P: 0.8678558
• 摩尔折射率: 87.1565 cm^3
• 极化性: 32.953625 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.14
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5