3-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 780314
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: C(=O)(c1c(F)cncc1)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccncc1F)CC1CCCCO1
• InChI: InChI=1S/C13H17FN2O2/c1-16(9-10-4-2-3-7-18-10)13(17)11-5-6-15-8-12(11)14/h5-6,8,10H,2-4,7,9H2,1H3
• InChIKey: AOBYCFFUMXSQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
• 别名: 3-fluoro-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)isonicotinamide

理论计算性质

JChem

• 摩尔折射率: 65.845 cm^3
• 极化性: 24.8434 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0593964
• LogD (pH = 7.4): 1.0594251
• Log P: 1.0594255

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: -0.64
• LOG S: -1.8