1-(3-fluoropyridine-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 487432
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C13H17FN2O3/c14-11-8-15-5-2-10(11)12(18)16-6-1-3-13(19,9-17)4-7-16/h2,5,8,17,19H,1,3-4,6-7,9H2
• InChIKey: CSKNIMRRMVRXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridine-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(3-fluoropyridine-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(3-fluoroisonicotinoyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7346722
• LogD (pH = 7.4): -0.7346438
• Log P: -0.7346433
• 摩尔折射率: 67.5401 cm^3
• 极化性: 25.4516 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.16
• LOG S: -0.62
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2