3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

• ChemBase编号: 535289
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H25FN4O2/c19-13-4-5-15-16(11-13)22-17(21-15)6-7-18(25)20-8-10-23-9-2-1-3-14(23)12-24/h4-5,11,14,24H,1-3,6-10,12H2,(H,20,25)(H,21,22)
• InChIKey: JDVUHKISMIDRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.90045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9218338
• LogD (pH = 7.4): 0.084394254
• Log P: 1.0055426
• 摩尔折射率: 93.3614 cm^3
• 极化性: 37.18397 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7